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Optimisation of molecular geometry of the headline compound, 4-pyrrolidin-2-yl-pyridine (4P2YLP) was achieved theoretically exercising Density Functional Theory using B3LYP standard approach utilising basis set, 6-311++G(d,p). Using Gaussian 09, HOMO–LUMO analysis was achieved to comprehend the chemical activity and electronic properties of the heading compound. The least HOMO–LUMO gap was obtained for gas phase (5.6486). Bonding interlinkage of the fragments is accomplished by Natural Bonding Orbitals (NBO), as steadiness and chemical reactivity depend on the border molecular orbitals. The nucleophilic & electrophilic spots along with 3D charge transmission areas are determined using the Molecular Electrostatic Potential (MEP). Multiwfn 3.8 software with Pauli Repulsion (PR) & electron localization has been used to conduct ELF and LOL research. While LOL simply displays the most closely spaced orbitals overlapping, ELF displays the electron pair density. Non-linear response properties are analysed in a variety of solvents. The dipole moment (1.9039), polarizability (3.23017E-23 esu) & first order hyperpolarizability (1.51981E-30 esu) of water are the highest values among the selected solvents. Different solvents endured UV–Vis analysis employing TD-DFT technique and the absorption of maximum wavelength is accomplished. Fructose 5-dehydrogenase inhibitor activity by docking is investigated using molecular modelling procedures. [ABSTRACT FROM AUTHOR]

FT-Raman, UV-visible, infrared Fourier transform, and DFT approaches, were used on molecule 3-amino-2,5-dichloropyridine. An extensive analysis of the vibrational distribution energy has been undertaken for the complete assignments for all the vibrations. Also carried out atoms in molecules theory of topological analysis, reduced density gradient and electron localization function. The contacts among the giver and acceptor were studied through natural bond orbital. The estimated values for the orbital of the highest and orbital of the lowest for various solvents reflect the electron stimulation properties. The electronic transition was obtained by ultraviolet-visible spectroscopy and time dependent-density function theory method with several solvents. The molecule's reactive regions are obtained by Fukui function and MEP exploration. The compound was subjected to non-linear optical investigations to determine its dipole moment, first-order polarizability, and hyperpolarizability. [ABSTRACT FROM AUTHOR]

The molecular structure of 1-(4-hydroxy-3-methoxyphenyl) ethenone has been optimized, and its various parameters were ascertained, using Density Functional Theory. The molecule's Fourier Transform-Infra Red and Raman spectra are recorded and examined. By comparing the computational and experimental results, molecular structure, bond length, and vibrational band intensity were all interpreted. The Integral Equation Formalism polarizable continuum model's depictions of electronic and Frontier Molecular Orbital solvent interaction investigations are sported to perceive the charge transfer among the atoms of the molecule in eco-green solvents such as water, acetone, and ethanol. The reactivity sites can be studied by locating and charting the electron density on the surface. The compound's hardness, softness, electrophilicity, and ionization potential were all analyzed. The pharmacological effects and intra-molecular hyper conjugative interactions are liable for its molecular stability, as shown by Natural Bond Orbital research. Topological studies, including Electron Localized Function, Localized Orbital Locator, and Reduced density gradient analysis, were performed to locate the compound's bonding area and Vander Waals interactions. Urea was used as a reference compound to examine the substance's non-linear optical characteristics. Total Density of States has investigated the role of molecular orbitals. Drug-likeness, a Ramachandran plot, and molecular docking were also performed to further analyze 1-(4-hydroxy-3-methoxyphenyl) ethanone's biological activity. The docking results lend credence to the idea that the title compound could function as a powerful cancer treatment. [ABSTRACT FROM AUTHOR]

In this research work, Density Functional Theory based computational analysis on the molecular structure of Divalproex Sodium was carried out in the gas phase. Comprehensive analysis of vibrational spectra, Proton and Carbon Nuclear Magnetic Resonance, and electronic absorption spectrum have been carried out and the findings were compared to those obtained using computational techniques. The electronic transport properties were studied by the Ultraviolet-Visible spectrum obtained in distinct solvents by Time Dependent-Density Functional Theory method. Also, inter and intra-molecular interactions and charge transfer activity within the system were studied by Natural Bond Orbital and Frontier Molecular Orbital analyses. For the Non-Linear Optical profile of the compound, hyperpolarizability calculations were performed. The chemical reactivity of the investigated substance has also been disclosed by reactivity descriptors. The biological assessment through drug-likeness characteristics and molecular docking studies was performed to find the compound as anticonvulsant drugs. Optimized geometrical parameters were computed Vibrational, Electronic, and NMR spectra have been analyzed. Stability and chemical reactivity were studied. Inter/intramolecular interactions have been observed. Pharmacological activities were reported. [ABSTRACT FROM AUTHOR]

• In-situ synthesis and characterisation of dinuclear Fe(III) complex. • DFT studies and Hirshfeld surface analysis of the complex. • Molecular docking reveals DNA interaction with the iron complex. A one-pot reaction of 2-pyridincarboxyaldehyde, 2-amino-1,3-propandiol, FeCl 3 and NaN 3 in MeOH leading to an in-situ oxazolidine ligand formation enabled the preparation of a new dimeric complex [Fe 2 (pdom) 2 (N 3) 4 (1), where (pdom)− is (2-(pyridin-2-yl)-4,5-dihydrooxazol-4-yl)methanol (pdomH) ligand. Complex 1 was characterised by infrared spectroscopy, elemental analysis and single crystal X-ray diffraction. The structural analysis indicates that 1 is a centrosymmetic molecule where two Fe (III) are bridged by two (pdom)− ligands. The theoretical study of 1 was carried out to assess the structural properties of the complex where the non-covalent interactions and the data indicate good agreement between the theoretical and experimental results. From the density functional theory (DFT) calculations, it was determined that complex 1 adopts the triplet state. In order to get an insight into the possible biological activity of the complex, molecular docking of complex 1 was performed with the DNA topoisomerase I (TOP1), and various conformations of 1 bound with TOP1 were analysed in terms of energy, hydrogen-bonding and hydrophobic interaction. NCI analysis has been investigated to shows its bonding nature. The docking study reveals that complex 1 binds proficiently with TOP1 along the major groove of the DNA with a free energy of 11.72 kcal mol−1, and hydrogen bonds, as calculated by Hirshfeld analysis, are responsible for promoting binding with DNA. [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] • Spectroscopic features were analysed by FT-IR and FT-Raman spectral analysis. • MEP and HOMO-LUMO calculations were performed using various solvents. • UV–Vis studies were carried out in various solvents. • Topological analysis like ELF, LOL and RDG were analysed for gas and solvents. • Molecular docking investigations revealed drug-receptor interactions. The molecule 1-(4-Aminophenyl)-4-(4-methoxyphenyl)piperazine (4APMPP) has been widely investigated experimentally and computationally within the framework of solvation research using DFT. Aforementioned studies have used several solvents, including nonpolar solutions like chloroform and toluene and polar ones like acetonitrile and water. The structure of 4APMPP been elucidated by applying spectroscopic methods to aid in data evaluation and spectral result interpretation. Topological analysis, encompassing ELF and RDG evaluations was undertaken to pinpoint key bonding locations and fragile contacts inside the molecule. Through the utilization of MEP, NBO, ALIE, and Fukui function research, intra-atomic reactivity zones were investigated to elucidate molecular relationships. Furthermore, it has been discovered that the polarity of liquids is strongly correlated with their electrical properties. In addition, electronic traits of the molecule using multiple solvents (water, acetonitrile, chloroform, and toluene) were evaluated at relevant wavelengths, comprising UV–visible spectral energy gaps and Frontier Molecular Orbital energies. Toluene, renowned for its high polarity, increases 4APMPP's chemical hardness while decreasing its chemical softness. This leads to enhanced stability and a decreased sensitivity to negative effects caused by elevated activity. The liquids profoundly affected the molecule's global features and structural reactivity. Investigations on non-linear optics (NLO) were conducted to evaluate the chemical's possible non-linear implications. Thermodynamic simulations exposed the change of significant molecule-related properties with temperature. By applying Lipinski's criterion to evaluate the molecule's drug-likeness, ADMET contour analysis revealed the compound's potential for pharmaceutical use. Antipsychotic proteins like 7LIA, 6DZV, and 7LI6 reduced the binding energy of 4APMPP. Among them, the 6DZV protein achieved the lowest binding energy, reaching −6.57 kcal/mol. Significant characteristics were calculated using protein–ligand combinations to comprehend the antipsychotic impact of 4APPMP. [ABSTRACT FROM AUTHOR]

• Quantum chemical simulations using DFT and vibrational analysis were performed. • Molecular interactions with several solvents were investigated. • Molecular reactive centers discovered using FUKUI, dual descriptors, and MEP analysis. • Multiwfn analysis like ELF, LOL, and ALIE depict electron density and localization. • Docking with E. coli proteins demonstrated the inhibitor action of the compound. Density functional quantum mechanical research yield a comprehensive theoretical approach on the selected organic molecule of 9,9-dihydroxynanoic acid. The DFT approach is implemented to optimise the molecular structure. The geometrical parameters of molecule were calculated. The vibrational spectrum studies were done with FT-IR and FT-Raman and their results were investigated. VEDA software is utilised to simulate PED for the basic vibrational frequencies in order to find all the vibration modes. UV–Vis analysis is performed for the gaseous phase and on solvent phases such as water, ethanol, ethyl ethanoate, acetone, and DMSO by TD-DFT-B3LYP with 6-311++G (d,p), and band gap energies are calculated. FMO investigations reported analysing the compound energy gap, softness, hardness, and electrophilicity index in gaseous phase along with a variety solvent phase. To further understand the molecule's reactive areas, Mulliken atomic charge evaluation, Fukui functions, and dual descriptors were conceptually investigated. The electro static MEP map of the compound in distinct solvent phases is provided in order to comprehend the molecular shape, size, and reactive region. The molecule's hyperpolarizability is observed to be 201.8 a.u for gas, 146.6 a.u for acetone, 138.9 a.u for DMSO, 136.3 a.u for water, and 169.8 a.u for ethyl ethanoate, will supports the molecule is good NLO material. The donor acceptor interaction has been explored so as to explain the intramolecular hyper conjugative interaction and stability. To understand the topology Multiwfn analysis like ELF, LOL and ALIE were done. The E.coli proteins are downloaded from the PDB database and fictitiously docked with our selected ligand molecule using Auto Dock software to determine hydrogen bonding and binding energy. [ABSTRACT FROM AUTHOR]

• The DFT calculations of the marine alkaloid Rigidin E were performed. • Theoretical UV studies employing the TD-DFT/M06-2X method were conducted. • Topological analyses are done to gain further insights into molecular properties. • ADMET profile of the title molecule was studied using online servers. • Molecular docking against select liver cancer target proteins was performed. The current work includes theoretical studies of Rigidin E (marine alkaloid) molecule with the DFT technique and evaluation of its biological properties in silico. DFT calculations in different media were performed for the title molecule. Gradual changes were noticed in the properties of the title compound when subjected to solvation in polar solvents. Electron density distribution, interaction and excitation were demonstrated using topological studies (ELF, LOL, RDG, and charge transfer) done using Multiwfn software. From FMO analysis, methanol is the solvent in which the title compound has the highest band gap value (3.8972 eV) compared to other solvents, and in the gas phase it has a band gap value of 3.6886 eV. Theoretical UV studies show that n -->π* and n -->σ* electronic transitions are significant in Rigidin E. In water, the title molecule has a first-order hyperpolarizability about 100 times that of the reference substance urea, indicating its powerful NLO potential in aqueous medium. ADMET profile was generated using online tools (ADMET lab 2.0, PreADMET, and SwissADME). For the title molecule, docking was done against select liver cancer targets using AutoDock Tools and the lowest binding affinity was obtained −4.62 kcal/mol against 4H6J protein. [ABSTRACT FROM AUTHOR]

• Vibrational analysis, MEP, HOMO-LUMO and normal mode calculations were performed for IBC. • The toxicity and reactivity properties were computed. • IBC molecule inhibits PknB enzyme. • It can behave as a drug for diseases caused by tuberculosis. The spectroscopic characteristics, molecular structure, and biological characteristics of the Isobavachalcone (IBC) structure have been studied using computational techniques utilizing the usual B3LYP/6-311++G (d,p). PED (Potential Energy Distribution) is used throughout process of assigning the fundamental wave-numbers of IBC. In this work, we have reported the correlation between experimental and computed examination of molecular configuration, FT:IR & Raman, UV–Visible absorption, and NMR (Nuclear Magnetic Resonance) spectrum of the title compound. Potential energy scan (PES) analysis of IBC was enhanced in the initial stage with same basis set. FMO (Frontier Molecular Orbital), MEP (Molecular Electrostatic Potential), local reactivity and quantum chemical descriptors has also been analyzed. Furthermore, drug-likeness and ADMET predictions of the present ligand shows good pharmacological activity. ELF (Electron Localised Function), LOL (Localised Orbital Locator) and RDG (Reduced Density Function) enacted for both the gas and solvents phases. A docking simulation performed with the 2FUM receptor using the Auto Dock software showed that the IBC compound has inhibitory activity against Mycobacterium tuberculosis disease. All our results suggest that the IBC molecule could have a great effect in the treatment of tuberculosis disease. MD simulations been executed over 100 ns to predict the RMSD, RMSF, and the radius-of gyration analyses. [ABSTRACT FROM AUTHOR]

• Experimental and theoretical FT-IR and FT-Raman spectra of DNPHMP have been analysed. • Electronic properties were studied for protic and aprotic solvents. • Chemical bonding and topological investigations have been studied. • In-Vitro studies of DNPHMP molecule with A549 cancer cell protein are done. • Protein-ligand docking is done for the biological investigation of drug designing. Schiff base compound 3-((2-(2, 4- Dinitrophenyl) hydrazone) methyl) pyridine (DNPHMP) has been synthesized and characterized. DNPHMP molecule was optimized using the B3LYP standard approach in combination with the 6–311++ G (d, p) basis set. The Fukui function and MEP are used to identify the chemical reactive sites. Vibrational analysis was computed and investigated through experimental results. Fundamental frequencies and intensity of bands along with PED assignment are done. The HOMO-LUMO (electron donor and acceptor) plays an essential role in chemical stability and reactivity. The compound's experimental and computed electronic excitation state were analysed using UV–vis spectra with different solvents. Topological analysis (i.e., ELF, LOL, and RDG) is also analysed. NBO analysis is used to know about the bonding interactions between the molecules. NLO is done to verify the polarization properties of the compound. Drug likeness is obtained through the online portal. In vitro, studies of the synthesized compound are done against the A549 cell line. Both theoretical and experimental studies suggest that the DNPHMP molecule has Carcinopreventive activity against lung cancer cell line. [ABSTRACT FROM AUTHOR]

• The Synthesis of 1-(3-((4-(diethylamino)−2-hydroxybenzylidene)amino)phenyl)ethan-1-one (SA106). • SA106 was investigated by FTIR and XRD. • Evaluated UV, HOMO-LUMO and MESP using solvents. • The intermolecular interactions were analyzed by Hirshfeld surfaces. • The Molecular docking simulation was calculated. The Schiff base compound1-(3-((4-(diethylamino)-2-hydroxybenzylidene)amino)phenyl)ethan-1-one (34D2HA) has been synthesized and characterized by FT-IR, XRD techniques. The title compound was optimized. From the calculated perspective, the title compound's Natural bond orbital, Molecular Electrostatic Potential, Electron Localization Function, Localized-Orbital Locator, Frontier Molecular Orbital, Mulliken charges and Fukui function properties were also examined. The vibrational analysis of 34D2HA were investigated by means of computational calculations. The intensity of vibrational bands and the fundamental frequencies were evaluated by the standard B3LYP method on the basis set of 6–311G(d,p) combination with diffusion function + + are done by density functional theory (DFT). In addition to PED, VEDA was utilized to predict vibrational assignment. The absorptions were analyzed theoretically using UV–Vis spectra with different solvents. The experimental and computed bond parameters exhibit a strong agreement. The infrared frequency calculations lead overall agreement with observed spectral patterns. Beside, ADME studies have been carried out and this compound satisfies with Lipinski's rule of five. The results of protein- ligand docking using the Auto Dock method with various proteins suggest that the molecule has pharmaceutical properties against receptors. [Display omitted] [ABSTRACT FROM AUTHOR]

• FT-IR and FT-Raman spectra were analysed and compared to DFT outcomes. • Electronic excitation properties has been investigated for solvents. • Several interactions and chemical bonds have been investigated. • Reactivity has been validated utilizing a Fukui function study. • Inquiries into molecular docking revealed drug-receptor interactions. An organic chemical compound, 4′-(bromomethyl)-[1,1′-biphenyl]-2-carbonitrile, was synthesized and characterized experimentally and computationally. The geometry of the molecule was attained utilizing computational approaches with B3LYP/6–311++ G (d, p) compared with experimental results. To identify modes of vibration and foretell their functional groups, these compounds were described using FTIR and FT-Raman spectroscopic techniques. The included electronic transitions in the molecule were depicted by comparing the anticipated UV–vis spectrum with the experimental spectrum. The calculated and measured spectra are actually rather similar. On the other hand, research has been done on evaluating FMO, global reactivity of chemical descriptions, aromaticity, and natural charge. MEP (Molecular Electrostatic Potential), ELF (Electron Localized Function), and LOL (Local Orbital Localization) maps were carried out. While biological score prediction were used as evidence for the biological attributes. This substance also complies with Lipinski's rule of five, which means that, in theoretical, ingesting a pill of such drugs shouldn't be troublesome. A protein was eventually bonded using the molecular docking technique. [ABSTRACT FROM AUTHOR]

• Geometry optimization of the molecule have been carried out.. • Complete vibrational analysis of the title compound is carried out. • HOMO–LUMO, NBO, MEP, ELF and LOL study has been theoretically performed. • UV–Vis study predicted the electronic excitations by using TD-DFT method. • Molecular docking study revealed the bioactivity of the molecule. Herein, one-pot synthesis of (E)-5-bromo-3-(phenylimino)indolin-2-one (5BPI molecule), density function theory for validation of the synthesized molecule, and biological activities, have been reported. Anticancer activity of the synthesized (E)-5-bromo-3-(phenylimino)indolin-2-one compound from National Cancer Institute, USA, was evaluated. However, antimicrobial nature of the molecule against 1NCO, 7C2N, 3DRA, and 4YNU proteins was also demonstrated using molecular docking as a preliminary investigation that showed the binding with ligand possess very low binding affinity as −6.22, −6.51, −5.59, and −7.45 kcal/mol, respectively. Density Functional Theory was effectively used to analyse the stability of the molecular structure under optimized circumstances, for comparative studies involving experimental and theoretical data for the gas and solvent phases. According to this analysis, UV–Vis spectra, band gap energy, nonlinear optical properties, molecular electrostatic potential, electron localization function, localized orbital locator, and reduced density gradient were illustrated in different solvents. In addition, natural bond orbital analysis was conveyed to the largest second-order perturbation energy that corresponded to electron delocalization from the donor and acceptor interaction. As a consequence, it was clearly demonstrated by the compound's drug-likeness, ADMET characteristics, docked complexes' released energies, and anticancer activity that it may be employed as a lead molecule to treat different carcinomas after the more potent alterations in their skeleton prompted by chemical reactions. [ABSTRACT FROM AUTHOR]

[Display omitted] • The computational Spectroscopic and chemical parameters investigations. • MEP map & HOMO-LUMO calculation is carried out using different solvents. • UV–Vis study calculated for various organic solvents. • Molecular Docking is used to investigate the activity of anemia associated with CKD. • Topological analysis like ELF, LOL and RDG were analyzed. The current theoretical work analyzes the optimal structure and vibrational assignments of 2-[[1-(cyclopropyl methox)-4-hydroxy-2-oxoquinoline-3-carbonyl] amino] acetic acid (2C2O), examined theoretically through DFT method. PED values were calculated, and vibrational assignments have been determined. Studies employing FT-IR and FT-Raman methods were explored in both experimental and theoretical scenarios. By using Gaussian 09W, structural optimization, and bond parameters are examined. MEP differentiates nucleophilic and electrophilic sites and establishes a molecules 3-dinemsional charge distribution using gas and solvent phases. Global descriptors and band gap energies are provided using the Frontier Molecular Orbital(FMO) study. The electron delocalization resulting from hyperconjucation can be understood by using the NBO method. The TD-DFT technique and IEFPCM model were utilized to stimulate the UV spectra of the title compound. FUKUI function used to trace the area of reactive sites. Topological explorations were scrutinized using the Multiwave function. The title chemical exhibits a promising pharmacological profile. In this research, we assess its bioactivity and drug likeness. Molecular docking using Autodock technique reveals the compounds inhibiting effect on receptors. Analysis of the protein–ligand complexes stability was done using MD simulations. [ABSTRACT FROM AUTHOR]

• The DFT optimisation and analysis of the title compounds were performed. • TD-DFT/M06-2X method was used to generate the theoretical UV spectra. • Topological analyses (RDG, ELF, LOL, charge transfer) were conducted with Multiwfn software. • ADME properties of the title compounds were analysed to reveal their drug-likeness. • Molecular docking was carried out against select breast cancer proteins. In this work, the structures, reactivities, and electronic and biological properties of the 3(2 H)-furanone derivatives, 2-hydroxy-2,5-diphenyl-4-(phenylamino)furan-3(2 H)-one (HDPF), 2-methoxy-2,4,5-triphenylfuran-3(2 H)-one (MTPF), 3-oxo-2,4,5-triphenyl-2,3-dihydrofuran-2-yl acetate (OTDF), and 2-chloro-2,4,5-triphenylfuran-3(2 H)-one (CTPF), are explored via theoretical investigations using DFT (Density Functional Theory) techniques as the main tools for the study. The DFT studies include geometry optimisation, FMO (Frontier Molecular Orbital) analysis, theoretical UV studies, molecular electrostatic potential (MEP) investigations, non-linear optical (NLO) analyses, and the evaluation of thermodynamic parameters. Multiwfn 3.8 software is utilised to conduct the topological analyses. The ADME (Absorption, Distribution, Metabolism, Excretion) profiles are produced with the SwissADME online tool. The target proteins, MCL-1 (Myeloid cell leukemia-1), BCL-2 (B-cell lymphoma-2), and myeloblastin, are docked with the title molecules using AutoDock 1.5.6. [ABSTRACT FROM AUTHOR]

• Theoretical and Experimental spectral analysis was done on Ethyl gallate. • UV and FMO analysis for various solvents were studied. • Natural bond orbital properties have been analysed. • ELF, LOL, RDG, MEP, and electron-hole surface analysis of Ethyl gallate was carried out. • Biological features of Ethyl gallate was determined using Drug likeness, molecular docking and in-vitro assays. Ethyl Gallate is a phytochemical molecule found in the seeds of maprange mangoes that has significant biological effects, including anti-autoimmune behavior. Experimental and theoretical analysis of Ethyl Gallate was carried out to understand the structural and biological activity of the compound. A stable molecular structure of Ethyl Gallate was found, and the geometrical variables were depicted using density functional theory (DFT), a popular approach for electronic structure computation. The structure is spectroscopically characterized using FT-IR and FT-RAMAN methods. Various solvents were utilized to record the UV–visible spectra of Ethyl Gallate, and electronic characteristics, including HOMO-LUMO energies, were measured. Software packages Multiwfn 3.7 and Multiwfn 3.8 are used to provide a thorough topological study of Ethyl Gallate. Natural bond orbital study was also performed. Molecular docking research shows that the inhibitory nature of Ethyl Gallate with 2axj protein functions as an anti-immune agent for Rheumatoid arthritis medication discovery. Additionally, Cell growth and survival were assessed using the MTT assay. By MTT assay, the IC 50 value of Ethyl Gallate was 275 μg. Anti-inflammatory activity was obtained as well. [ABSTRACT FROM AUTHOR]

• Molecular structure was studied using DFT/B3LYP/6–311++G(d,p) • Vibrational assignments are performed on the basis on the PED. • HOMO-LUMO, MEP were investigated. • Condensed Fukui Function and ELF, LOL, RDG were analyzed. • Ligand- proteins interactions were investigated. In the present study, Density functional theory (DFT) is used for the analysis of molecular structure of 2-(2-Benzylphenoxy)-N, N-dimethylethanamine (2BNDA). The optimization of the title compound were calculated by the method B3LYP/6–311++G (d,p) basis set in gas phase. Frequency assignments of the vibrational spectra were carried with potential energy distribution (PED). The electronic properties namely UV–Vis, HOMO-LUMO, MEP maps have been obtained by IEFPCM model with different solvation effects which is based TD-DFT method. The donor and acceptor charge transfer mechanism has been explained by the natural bond orbital investigation and its maximum for π* (C6 – C10) → π* (C3 – C9) with a value 216.33 Kcal/mol for the title compound. Furthermore, the electrophilic and nucleophilic regions have been shown by Fukui function analysis. The electron localization function (ELF), Localized orbital locator (LOL) with contour maps and RDG has been depicted to know the chemically active regions. Finally, a molecular docking study is carried out to investigate antihistamine activity of the title compound. [ABSTRACT FROM AUTHOR]

• 1-(3-Acetamidophenyl)-5-mercaptotetrazole is an anti-convulsant. • Molecular level interactions were performed. • In vitro cytotoxicity was checked. The current research is Experimental, Computational investigations and biological evaluation on 1-(3-Acetamidophenyl)-5-mercaptotetrazole which is a tetrazole derivative. Tetrazole moiety has wide spectrum of pharmaceutical applications. Density Functional Theory is employed for theoretical analysis and optimized structure, molecular geometry was obtained. Vibrational assignments and PED values were calculated. Experimentally and theoretically FT-IR, FT-Raman studies were carried out. Topology studies ELF, LOL and RDG were done on the title compound. UV analysis was done and peaks were obtained by both experimentally and theoretically with different solvents. HOMO LUMO energies and energy gap were also identified. MEP, NLO and Natural Bonding Orbital calculations were performed on title compound. Drug likeness properties and Ramachandran plot were identified. Finally, Molecular docking against anti-convulsant targets were performed using autodock tools and visualized with Discovery studio software. Theoretical results are compared with experimental results, which is in good agreement. Cytotoxicity assay studies were done on title compound. Results reveals that this compound is nontoxic and can be used as a anti – convulsant. [ABSTRACT FROM AUTHOR]

• Spectroscopic FT-IR, FT-Raman frequencies were computed and compared. • NLO, HOMO-LUMO, UV and MEP analyses have been carried out in solvents. • NBO and Fukui functions have been analyzed. • Wavefunctional properties have been studied. • Hirshfeld surface analysis has been carried out. In this study, theoretical investigations of the molecule 2-Acetyl Pyridine have been DFT technique. The geometrical optimization, spectral investigations (FT-IR and FT-R), electronic transitions and the energy gap between Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) and chemical nature of the title molecule by UV–Vis analysis and non-linear optical behavior of the molecule using urea as NLO protocol and Molecular Electrostatic Potential for assessing local reactivity properties were calculated and analyzed using gas and solvent phases such as water, chloroform, acetone and benzene. In NLO analysis, the highest hyperpolarizability has been shown in water solvent (6.0283 × 10−30 e.s.u). In UV analysis, results of excitation electronic analysis of 2AP were observed to have wavelength absorption in the order gas:water: 241.699 nm > acetone:241.609 nm > chloroform: 241.135 nm > 240.401 nm among which benzene solvent possessed the highest transition energy (41597.238 cm−1) with contribution of 78%. The Natural Bond Orbital (NBO) analysis depicted the prominent acceptor–donor interaction in terms of stabilization energies. The local reactivity descriptors such as Fukui functions were performed to determine the reactive sites within the molecule. Topological studies like Electron Localization Function, Localized Orbital Locator, Non-covalent Interaction, Atoms in molecule, Electrostatic Potential were carried out. Hirshfeld Surface analysis was employed to analyze the intermolecular interactions in the crystal structure. [ABSTRACT FROM AUTHOR]

• The experimental values of 1NCP4C are in agreement with theoretical results. • MEP map, HOMO-LUMO, excitation energies, QTAIM, ELF, LOL were estimated. • UV–Vis's for various organic solvents compared with experimental result. • Anaplastic Lymphoma Kinase Inhibitor - an anti-cancer therapy was examined using molecular docking interaction studies. In this present work, the theoretical and experimental spectroscopic (FT-IR, FT-Raman) investigations were performed for 1-N-Cbz-piperidine-4-carboxylic acid (1NCPA). The theoretical approaches were computed using Density Functional Theory (DFT)/ B3LYP/6–311++ G (d,p) as a basis set. Using the aforementioned basis set, the optimized molecular geometrical parameters and computed wavenumbers were determined. The theoretical (TD-SCF) UV–Vis's spectra for the solvent phases and recorded wavelength were compared to one another. Frontier molecular orbitals (energy parameters), hole-electron distribution for the excited states, and ESP analyses were reported. The QTAIM theory was used to accomplish the topological analysis of electron density. Further, ELF, LOL, and RDG analyses were reported. The title compound (as a ligand) and ALK inhibitors (as protein) with their bonding interactions were studied using molecular docking analysis. It was compared with the standard drug and the least binding energy was calculated. [ABSTRACT FROM AUTHOR]

• Activity against Inflammation and Allergies with (2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy] ethyl}-1-ethylpyrrolidine. • Covalent surface connections were predicted with ELF & LOL maps. • Molecular level solvent interactions were performed with UV–Vis, MEP and FMOs. • Intra-molecular interactions were assessed by NBO, NLMO & NHO analysis. The title compound is (2R)-2-{2-[1-(4-chlorophenyl)-1-phenylethoxy] ethyl}-1-methylpyrrolidine (CLS) and its market name is clemastine. The present molecule is a first-generation antihistamine that treats both colds and allergy-related rhinitis complaints. Antihistamines, which include clemastine, are a class of drugs. It performs by blocking the body's particular histamine from causing allergy symptoms. In this study, the comparison of the spotted geometrical optimization and chemical vibrational spectrum data obtained from the FT-IR and FT-Raman bands with the calculated values obtained from the DFT technique simulation. The structure of the molecule has been determined by the Raman approach using absorbed IR light and scattering radiation, with a focus on the major functional groups (Cl, O, and N). The differences in electro-negative have been addressed, and their effects on biochemistry and medicine were examined. The MEP-map, ELF, and LOL parameters of the molecule were used to describe its chemical reactivity. NHO, NLMO, and NBO's intramolecular relationships were studied. The HOMO-LUMO space of energy in the outer limits of the molecular orbital system was further determined. The primary protease activity of people's histamine H1 cell receptor in complex with the doxepin inhibitor, as well as G-protein-coupled receptors (GPCRs), were the targets of the biological investigation of the title's molecule, which was carried out by employing molecular docking study. GPRs have become important therapeutic targets in recent years. The results of the molecular investigation show that the most effective inhibitory anti-allergic pharmacological molecule for use in contemporary therapeutic targets is clemastine. [ABSTRACT FROM AUTHOR]

• 3MPAN is stable, compact, and less prone to structural variations in solvents. • Chemical reactivity was simulated via HOMO-LUMO, MEP. • The absorption of 3MPAN is caused by the π-π* transition. • In solvent phases, the energy gap and hardness values are lower than in vacuum. • A molecular docking research showed interactions between drugs and receptors. The most economical method for analyzing molecular structure is density functional theory (DFT), which has several applications in the study of vibrational spectrum biological systems. In the context of biological in addition to NLO behavior, the density functional theory (DFT) technique has numerous purposes. It turned out to be the most financially sound approach for examining molecular geometry. 3-Methoxy phenyl acetonitrile (3MPAN) has been optimized and its skeletal parameters were computed using the basis function 6–311++ G(d,p). HOMO and LUMO analytics have been used to determine the transfer of charge within the molecule. By detecting internal charge transfer, hyperconjugation, and stabilization energy, the NBO research has been used to confirm the molecule's stability. Mulliken's charges and molecular electrostatic potential were thoroughly investigated utilizing DFT techniques. B3LYP basis functionals were used to look at the NLO properties of the drug molecule. Condensed Fukui functions and global descriptors have been extensively used to study the reactive sites and reactivity of the pharmacological molecule. 29.85 Kcal/mol equilibrium energy is the greatest one occurred between O 1 of LP(2) to π*(C5-C8). In order to investigate solvation analysis, various solvents were used. Solvents drastically altered the molecule's global characteristics and structural reactivity. Compared to other sol-vents, methonal has the largest band gap value of 5.619 eV. The substance under study has extraordinary NLO (non-linear optical) characteristics. For both the gas phases and solvents, ELF, LOL and RDG were stimulated. Although and drug-likeness were used to support the bioactivities. The fact that this chemical adheres to five Lipinski's rule means therefore, ingesting effective dose of similar compounds should not pose an issue. The results of docking studies demonstrated the effectiveness of the ligand under research as an anti-depressant medication. [ABSTRACT FROM AUTHOR]

• DFT studies carried to compare the chemical nature in solvent media. • TD-DFT/M06-2X method is used to predict the solvent effect. • Topological analyses are performed to examine the electronic properties. • Thermodynamic properties are evaluated to predict the stability. • Molecular docking against potential anti-cancer targets are performed. The current study of spirobrassinin and its related compounds, 1-methoxyspirobrassinol and the 5-bromo analogue of methoxyspirobrassinin is performed to reveal a comparison among these molecules to understand which is the most reactive and bioactive. DFT (Density Functional Theory) studies comprising geometry optimisation (energy minimisation), FMO (Frontier Molecular Orbital) Analysis, theoretical UV analysis, NLO (Non-Linear Optics), NBO (Natural Bond Orbital) and thermodynamics studies are performed using Gaussian 09W. IEFPCM model is employed to investigate the solvent effect on the reactivity and stability of the title compounds. ADME profiles are generated using SwissADME, PreADMET and ADMETLab 2.0. Interesting lung cancer target proteins are docked with the title compounds is finally performed to obtain insight into the molecules' anticancer potential. [ABSTRACT FROM AUTHOR]

• The target molecule was synthesized and characterized using FT-IR, UV–Visible, NMR. • Electronic properties, vibrational frequencies, MEP, HOMO, NBO, FT-IR, NMR were calculated. • Gas phase, Polar protic, aprotic, and non-polar solvents are used to investigate. • Drug- Receptor interactions were conveyed through molecular docking investigations. Isatin compounds' intriguing biological potential has captivated chemists' interest. A synthetic (E)-3-((3-chloro-4-fluorophenyl) imino) indolin-2-one (3CF4I) containing isatin derivatives has been evaluated experimentally and computationally by DFT while being used in a solvation research investigation with a variety of solvents, polar protic (PP), aprotic (PA) and non-polar (NP). DFT has been performed using WB97XD/ 6–311++ G (d, p) basis set, most stable optimum structure has uncovered, followed by FTIR, UV and NMR investigation. NCA has been exploit to supplement vibrational allocations attributed to various vibration modes with potential energy distribution. According to the recorded frequency, predicted vibrational absorption bands correlated well. Using IEFPCM, we probed optimal geometrical characteristics, UV–Vis spectra, band gap (ΔE) energy, and MEP analyses in PP, PA, and NP solvents. Global classifiers and chemical reactivity have been substantially altered by solvents. Electrophilic and nucleophilic areas were located on the MEP map. The molecule's stability has been scrutinized utilising NBO analysis. The transition π* (C 14 -C 15) → π* (C 12 -C 13) has a higher stabilization energy 223.09 kcal/mol indicating strong delocalization inside the phenyl ring. Using Multiwfn 3.7, topological investigations ELF, LOL, and RDG have been conducted to identify the bonding zones and weakest contacts in 3CF4I. Using Lipinski's behest of five, substance's drug-like properties had been proven and molecule is recommended for use in pharmaceuticals using ADMET contour. In-vitro antiproliferative activity of 3CF4I was tested against sixty human cancer cell lines. Antimicrobial tests have been performed to see how well the chemical worked against various bacterial and fungal strains. Docking of 3CF4I with 6GCM (E. coli),3FYW (Staph. aureus),6M4C (C. albicans),4YNT (Aspergillus Flaves) proteins have been done, and lowest binding energy −6.8 kcal/mol has been achieved for 4YNT protein. Utilizing molecular dynamics simulations (MDS), stability of the titular molecule has been explored. [ABSTRACT FROM AUTHOR]