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In the present work, the 1-Benzyl-3-[2-(3-(4-chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1H-pyrazol-1-yl)-4-oxo-4,5-dihydro-1,3-thiazol-5(4H)-ylidene]-2,3-dihydro-1H-indol-2-one (BCPOT) anticancer candidates to treatment of breast cancer based on B3LYP level 6-31G(d,p) and LanL2DZ basis sets calculations and molecular docking. BCPOT have been proposed as potential stabilization energies, and topological properties have been evaluated as a function of acceptors and donor groups present in their structures. Detailed interpretation of the vibrational spectral assignments has been carried out using the Potential energy distribution (PED) analysis. The evaluation of the Fukui functions has also been carried out to describe the activity of the sites in the title compound. The non-covalent interaction (NCI) of the molecule has been explained by a reduced density gradient. Molecular electrostatic potential explains the nucleophilic and electrophilic reaction of the molecule. Molecular orbital interaction has been explained by Frontier molecular orbitals. For a better prediction of the anticancer properties of the proposed compound, molecular docking calculations are performed by using four structures of breast cancer activity. Docking results have been discussed based on binding affinities and the interaction types among ligands and different amino acid residues, indicating the powerful ability of ligands in front of the novel cancer disease. [ABSTRACT FROM AUTHOR]

Spectroscopic and structural investigations of 4 – [(2, 6 – dichlorophenyl) amino] 2 –methylidene 4 – oxobutanoic acid (6DAMB) and 4-[(2, 5– dichlorophenyl) amino] 2 – methylidene 4 – oxobutanoic acid (5DAMB) are presented by using experimental (FT-IR and FT-Raman) spectra and theoretical (DFT approach) calculations. Seventy-two characteristic vibrational bands of the title compounds were assigned and compared with available experimental data. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. Several descriptors determined from the energies of frontier molecular orbital (HOMO and LUMO) were applied to describe the reactivity of the title compound. The dipole moment and first hyperpolarizabilities of the studied compounds indicate that the compound is a good candidate of nonlinear optical materials. Theoretical Ultraviolet–Visible spectra of title compounds have been analyzed using the TD-DFT method. The noncovalent interactions like hydrogen bonding and Van der Waals interaction were identified from the molecular geometry and electron localization function. These interactions in molecules have been studied by using reduced density gradient (RDG) and graphed by Multiwfn. Auto-dock studies reveal that butanoic acid derivatives play a vital role in bonding and results draw us to the concluded that both compounds inhibit Placenta growth factor (PIGF-1) and that have good biological activities. This study may also provide further investigation on butanoic acid derivatives for pharmacological importance. [ABSTRACT FROM AUTHOR]

Experimental FT-IR and FT-Raman spectra of 2-methylphenylacetic acid (MPA) were recorded and theoretical values are also analyzed. The non-linear optical (NLO) properties were evaluated by determination of first (5.5053 × 10 − 30 e.s.u.) and second hyper-polarizabilities (7.6833 × 10 − 36 e.s.u.) of the title compound. The Multiwfn package is used to find the weak non-covalent interaction (Van der Wall interaction) and strong repulsion (steric effect) of the molecule and examined by reduced density gradient. The molecular electrostatic potential (MEP) analysis used to find the most reactive sites for the electrophilic and nucleophilic attack. The chemical activity (electronegativity, hardness, chemical softness and chemical potential) of the title compound was predicted with the help of HOMO-LUMO energy values. The natural bond orbital (NBO) has been analyzed the stability of the molecule arising from the hyper-conjugative interaction. DSSCs were discussed in structural modifications that improve the electron injection efficiency of the title compound (MPA). The Fukui functions are calculated in order to get information associated with the local reactivity properties of the title compound. The binding sites of the two receptors were reported by molecular docking field and active site bond distance is same 1.9 Å. The inhibitor of the title compound forms a stable complex with 1QYV and 2H1K proteins at the binding energies are − 5.38 and − 5.85 (∆ G in kcal/mol). [ABSTRACT FROM AUTHOR]

• Molecular structural, vibrational and electronic properties of compound were reported. • HOMO-LUMO energy gap confirmed the charge transfer within the molecule. • MEP, QTAIM and NBO have been discussed in detail. • Exhibit inhibitory activity against antimicrobial strains. The conjugated experimental and theoretical vibrational study of 3-(4-Chlorophenyl)-5-[4-propane -2-yl) phenyl-4, 5-dihydro-1 H -pyrazole-1-yl] (pyridine -4-yl) methanone (CPPPM) molecule has been extend out and they have been dully compared with standard values in arrangement to exhibit the constancy of the results. Results of DFT analysis move out using B3LYP functional with 6-311++G (d, p) and 6-311G (d, p) basis sets, respectively. The experimental geometrical parameters were compared with theoretical data. The fundamental modes of vibrations were attributing by PED, the computed and experimental values uphold each other. The HOMO-LUMO energy allotment was computed which demonstrate the charge carry over within the molecule. Molecular Electrostatic Potential (MEP) was mapped. The UV-Vis data of the molecule were used to study the visible absorption maxima (λ max) by Time- Dependent DFT. Topological parameters at bond critical points (BCPs) have been evaluated by Quantum theory of atoms in molecules (QTAIM), Electron Localization Function (ELF) and reduced density gradient of the title molecule was investigated by the interaction of molecule. The natural bonds orbital (NBO) analysis was executed to know the transpose of electrons within the molecule and the stability, charge delocalization of the entitle molecule were deliberate. CPPPM has been picking for its antimicrobial activity and found to demonstrate antibacterial and antifungal effects. Docking simulation has been achieved. Image, graphical abstract [ABSTRACT FROM AUTHOR]

A novel pyrazole derivative 3-(4-Chlorophenyl)-5-[4-(propane-2-yl) phenyl] 4, 5-dihydro-1 H –pyrazole-1-carbothioamide (CPDPC) was optimized to its minimum energy level using density functional theory (DFT) method. The complete optimization of the molecular equilibrium geometry of the title molecule was carried out. Quantum chemical calculations of the equilibrium geometry and the complete vibrational assignments of wavenumber using potential energy distribution (PED) were carried out using DFT method (B3LYP) with 6–311++G (d, p) basis set. Frontier molecular orbitals such as highest molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) and molecular electrostatic potential surface on the title molecule are predicted for various intramolecular interactions that are responsible for the stabilization of the molecule. Stability of the molecule arising from hyper conjugative interactions, charge delocalization and intramolecular hydrogen bond-like weak interaction has been analyzed using 6–311++G (d,p) basis set. From the UV–Visible spectrum, the electronic properties such as excitation energies, oscillator strength and wavelength are calculated by DFT method. The title compound has been screened for their in vitro antimicrobial activity against four bacteria and two fungal strains using disc diffusion and broth microdilution susceptibility assays. From the molecular docking studies, it is evident that the Cl atom attached to phenyl ring and carbothioamide group attached to pyrazole ring is crucial for binding and the result draws us to the conclusion that the compound might exhibit antimicrobial activity. Image 1 • Vibrational analysis of CPDPC have been carried out. • HOMO-LUMO and Molecular electrostatic potential has been analyzed. • Drug likeness and molecular docking were performed. [ABSTRACT FROM AUTHOR]