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Objective: The current study's objective is to highlight the value of using plant resources to identify key bioactive molecules and implement green chemistry in research and development to meet market demand. Materials and Methods: The black cumin seeds (Saudi and Syria originated) were utilized to make silver nanoparticles (Ag-NPs), which were subsequently confirmed using a UV spectrophotometer and color analysis of reaction mixtures. The antibacterial activity of Ag-NPs was tested against E. coli, K. pneumoniae, and S. aureus, and antioxidant activity was measured using the DPPH assay. Swiss-ADME, pkCSM, and ProTox-II were also used to assess the pharmacokinetics, oral bioavailability, toxicity, and safety endpoints of molecules. Result: The antibacterial effect of Ag-NPs from Saudi-origin black cumin seeds was observed higher. In comparison to the standard, the Saudi and Syrian Ag-NPs combined displayed synergistic antibacterial effects and were found to be more susceptible to S. aureus. In comparison to the reference, the antioxidant activity of Ag-NPs indicated 60–85% radical scavenging. All molecules passed the Lipinski rule, the filter (Veber, Egan, and Muegge), PAINS, and the Brenk structural alert (zero violations), and the synthetic score was also found to be in the easy limit (1 to 2). The compounds were found to be non-substrate for p-glycoprotein, high GIA% (>90%), non-inhibitor for CYP3A4, CYP2C19, CYP2C9, CYP2D6 (except 5 and 10), Log Po/w (1.71 to 3.26), TPSA 150 2 and MR 155. The compounds likewise had high Caco2 values (log Papp >0.9) with the exception of 4 and 9 (log Papp 0.9), were non-inhibitors of P-gp-I and II and hERG I and II, and showed no AMES toxicity. Except for molecule 11, no organ damage (hepatotoxicity) or endpoint toxicity (mutagenicity, immunotoxicity, carcinogenicity, and cytotoxicity) was identified in ProTox-II. Conclusion: The current study sheds new light on the significance of bioactive molecules found in black cumin seeds, with molecules 3 and 6 identified as potential leads (highest GIA%, no AMES toxicity, oral rat acute and chronic toxicity, lack of renal OCT2 substrate, high total clearance, and lack of organ toxicity) for further research for a variety of medical applications. [ABSTRACT FROM AUTHOR]

POM analysis and related approaches are significant tools based on calculating various physico-chemical properties and predicting biological activity, ADME parameters, and toxicity of a molecule. These methods are used to evaluate a molecule's potential to become a drug candidate. Avenanthramides (AVNs) are promising secondary metabolites specific to Avena spp. (oat). They comprise the amides of anthranilic acid linked to various polyphenolic acids with or without post-condensation molecule transformation. These natural compounds have been reported to exert numerous biological effects, including antioxidant, anti-inflammatory, hepatoprotective, antiatherogenic, and antiproliferative properties. To date, almost 50 various AVNs have been identified. We performed a modified POM analysis of 42 AVNs using MOLINSPIRATION, SWISSADME, and OSIRIS software. The evaluation of primary in silico parameters revealed significant differences among individual AVNs, highlighting the most promising candidates. These preliminary results may help coordinate and initiate other research projects focused on particular AVNs, especially those with predicted bioactivity, low toxicity, optimal ADME parameters, and promising perspectives. [ABSTRACT FROM AUTHOR]

2-(3,4-dihydronaphthalen-1(2H)-ylidene)-N-ethylhydrazine-1-carbothioamide as a thiosemicarbazone derivative (HDEC) was prepared for coordination with Cd(II), Co(II) and Ni(II) ions. The obtained complexes were analyzed and their suggested formulae were [Cd(HDEC)2Cl2], [Co(HDEC)2Cl2] and [Ni(HDEC)2Cl2]. The neutral bidentate mode of bonding via C=S and C=N groups was suggested spectrally. Regarding the Co(II) and Ni(II) complexes, the two characteristic ligand field transitions in Nujol mull as well as the magnetic moment values point to their octahedral shape. The quantum calculations obtained through DFT/B3LYP method as the atomic charges, bond lengths and bond angles confirm the priority of C(8)=S(5) and C(1)=N(6) groups in coordination. Additionally, the maps of frontiers as well as the array plot with iso-surface indicate the reduced polarity of the ligand and its Cd(II) complex. A distinguished antibacterial activity of HDEC was clearly appeared with all bacterial strains which steadily exceeds than the standard drug (Ampicillin). The IC50 values for the colorimetric assay of methyl green DNA binding detect the excellent genotoxicity of the ligand. In-silico assay via Swiss link introduced an impression on the absorption, distribution, metabolism and excretion (ADME) of all compounds. The ligand showed excellent properties that it make it in the rank of promising genotoxic agent which mainly interacted with protease enzyme. Moreover, the molecular docking versus DNA-polymerase indicates the superiority of the ligand in allosteric binding with DNA-pockets. Finally, the interaction of the ligand versus DNA-polymerase cannot being ignored either from the in-vitro or in-silico assessments. Also, the lack of complexes activity may refer to their saturation from ligand coordination which yielded octahedral forms that unable for extra-interaction with the donors of biological systems in living cells. [ABSTRACT FROM AUTHOR]

A new hydrazide ligand was prepared to synthesize Ni(II), Hg(II) and UO2(II) complexes, which elucidated by all possible tools. Accordingly, 1M:2L molar ratio was suggested for Ni(II) and Hg(II) complexes, while UO2(II) complex close to 1:1 ratio. The ligand binds as a bidentate or tridentate mode either as a monobasic via deprotonation of azomethine group or as a neutral with Hg(II) complex. A square-planer geometry was suggested for [Ni(L)2], while the other complexes reveal octahedral geometry. The antimicrobial screening was performed as well as the antioxidant and cytotoxic activity test towards Ehrlich ascites cells. The ligand and its Ni(II) complex produce a notable inhibition for microorganisms, while their antioxidant and cytotoxicity are up to the standards themselves. The DFT/B3LYP and Hartree-Fock (HF) methods were used to optimize the structures under suitable basis sets to obtain essential parameters and 3D-maps. Utilizing Swiss-ADME link reveals the positive response of the ligand to blood brain barrier and human intestinal absorption. Moreover, other silico tests were performed via Pharmacophore and Molecular Operating Environmental module (MOE) against different proteins. Finally, the agreement between vitro and silico results was noticed with the ligand and its Ni(II)complex.

Impurity is the substance which is present any API drug or marketed formulations which is not at all considered as chemical entity. Carcinogenicity is the material which may come with the chemical entity but which leads to the changes of DNA or gene mutation by that may occur cancer. The objective of the study was to identify the physicochemical properties, pharmacokinetics, drug-likeness of the carbamazepine and their related impurities for further screening of impurities for their biosafety by following Carcinopred-EL (Carcinogenicity Prediction using Ensemble Learning methods) and Insilco Swiss-ADME. Swiss ADME tool was used to find out the in silico properties. Drug release and/or dissolution from the dosage form is the only factor governing drug absorption. Carcinopred-EL prediction model is to concertize the structure of chemical weather it can produced carcinogenicity or not. In our study which have used as model antiepileptic drug such as carbamazepine and their related impurities. Computer simulations represent legitimate alternatives to experiments in that regard. The present impurities in the drug Bromobenzene, Nitro toluene and iminodibenzyl is producing carcinogenicity and Iminostilbene is produced toxic but not confirmed carcinogenicity. During drug development program chemical compound or drug molecules prior do the Insilco model for promising analysis for drug development process and impurities present the molecules. It helps to find out the impurities of physicochemical properties, pharmacokinetics, drug-likeness of the carbamazepine and their related impurities. These method helps in future to carry out their biosafety model and it will help to upgrade pharmaceutical monograph. [ABSTRACT FROM AUTHOR]

• New methylthiourea-thiophene, -thiazole, or -pyrazole conjugates were synthesized and characterized. • DFT calculations disclosed that synthesized derivatives were nonplanar. • The resulted FMO's energies indicated that all the hybrids have little energy gap. • In-depth molecular docking was explored against the bacterial protein PDB ID 1AJ6. • Methylthiourea-conjugates may exhibit interaction owing to CYP450 isoform inhibition. A series of new functionalized thiophene, thiazole, and pyrazole conjugates with methylthiourea was synthesized by cyclization of 1-(4-(2-bromoacetyl)phenyl)-3-methylthiourea (1) with different thioacetanilides, aryl carbamodithioates, and hydrazonoyl cyanide reagents, respectively. The DFT/B3LYP method showed that the thiazole derivatives 5a–c had lower HOMO-LUMO energies and ΔE H-L than the thiophenes 3a–c and the pyrazoles 7a–c. The synthesized conjugates were examined to investigate their potential as antibacterial agents. Analogue 3a was found to be extremely effective against Gram-positive bacteria by rigorous biological screening, while analogues 3c and 7a were found to be effective against Gram-negative bacteria. Antifungal tests revealed that analogues 3c and 5b were very effective. Molecular docking studies of the bacterial protein PDB ID 1AJ6 showed that analogues 3b and 7b bind most strongly. This suggests that they have important interactions through hydrogen bonds and π-interactions that keep the ligand-receptor complex together. Interestingly, analogue 7b not only demonstrated the highest binding affinity but also excellent structural compatibility with the protein target, establishing it as a lead molecule for further investigation. Despite their promising pharmacological qualities, all analogues faced pharmacokinetic challenges such as poor gastrointestinal absorption and blood-brain barrier permeability. Analogue 3c , for instance, demonstrated a balance between lipophilicity and a lower Topological polar surface area (TPSA) value (113.49 Ų) that supports good gastrointestinal absorption while having poor projected bioavailability, according to Swiss-ADME. [ABSTRACT FROM AUTHOR]

The growing interest in the health and pharmaceutical industries has led to a significant increase in demand for essential oils. Curcuma caesia , as a member of the Zingiberaceae family, has been used for its high-quality essential oils (EOs) with remarkable therapeutic properties. The current study aimed at predicting the in-silico interactions of C. caesia volatile constituents against the protein responsible for oxidative and microbial stress in order to investigate their potential for industrial and pharmaceutical applications. The accuracy of the in-silico predictions was confirmed by carrying out the in vitro validation of the antioxidant, antibacterial, and antifungal activity of the EOs derived from the rhizome and leaves, as well as its volatile constituents. EOs from the rhizome and leaf samples of C. caesia were extracted through the hydro distillation method and yielded a percentage (%) of 1.80 ± 0.02 and 0.95 ± 0.02 (fresh weight basis, v/w), respectively. A total of 38 and 29 volatile constituents were identified in the rhizome and leaf EOs by gas-chromatography mass spectrometry analysis, representing 92.55% and 90.75% of the total peak area, respectively. The rhizome and leaf EOs showed oxygenated sesquiterpene (39.91% and 27.69%) as the predominate fractions followed by sesquiterpene hydrocarbons (13.36% and 18.44%). Curzerenone (18.09%), epicurzerenone (12.47%), eucalyptol (11.57%), camphor (5.94%), and germacrone (4.47%) were the major constituents in the rhizome EO, whereas, the leaf EO was dominated by eucalyptol (12.53%), camphor (7.23%), curzerenone (5.24%), germacrone (4.81%) and curzerene (4.9%). The in vitro biological activities such as antioxidant, antibacterial, and antifungal potential of C. caesia EOs were evaluated. The antioxidant evaluation using enzymatic and non-enzymatic assays, showed excellent potential of C. caesia EOs as compared to standard drugs. Specifically, in the enzymatic assay, leaf EO of C. caesia was resulted into the reduction of ROS and an increase in the activity of superoxide dismutase (SOD), catalase (CAT), and glutathione S-transferase (GST) in OZ-stimulated PMNs. The EOs also displayed a remarkable antibacterial activity against Staphylococcus aureus , elucidating it as the most susceptible strain. Further, the in-silico prediction of the constituents was conducted using Swiss-ADME, and molecular docking analysis. Swiss-ADME revealed the drug-likeness and safety properties of constituents present in C. caesia EOs. The molecular docking study was carried out to interpret the possible interactions of phytoconstituents qualified in the Swiss-ADME study with two bacterial proteins (Tyrosyl-tRNA synthetase from Staphylococcus aureus (PDB ID: 1JIJ) and Glucosamine 6-phosphate synthase from Escherichia coli (PDB ID: 1XFF)), one fungal protein (N-myristoyl transferase from Candida albicans (PDB ID: 1IYL)) and one oxidative protein (Human peroxiredoxin 5 (PDB ID: 1HD2)). Furthermore, to validate the result of molecular docking, the biological activity of higher affinity constituents was also evaluated. As a result, the in vitro findings supported the in-silico prediction. Therefore, C. caesia or its constituents like curzerenone, camphor, eucalyptol, epicurzerenone, germacrone, viridifloral, muurola-4,10(14)-dien-1-ol, and globulol might be a valuable source for developing antioxidant and antimicrobial drugs. To the best of present author's knowledge, this is the first scientific report on the in-silico prediction of C. caesia constituents against bacterial, fungal and oxidative proteins through molecular docking, which may contribute to the development of various alternatives against multi-drug resistance. [Display omitted] • The chemical characterization of C. caesia EOs were evaluated through GC-MS. • Constituent-protein interactions were predicted using molecular docking. • The in-silico prediction was confirmed by in vitro validation of the constituents. • Leaf EO reduced ROS and enhanced SOD, CAT, and GST activity in OZ-stimulated PMNs. • The leaf EO could be utilized as an alternative to the reference standard (BHT). [ABSTRACT FROM AUTHOR]

The Arrhenius relation may be used to explain the conductivity of the material. [Display omitted] • A novel 1D polymeric chains material (C 5 H 6 ClN 2)[CdCl 3 H 2 O].H 2 O perovskite was successfully synthesized. • The 3D Hirshfield surfaces and the associated 2D fingerprint plots were investigated for intermolecular interactions. • The vibrational properties using FT-IR spectroscopy, the UV–visible absorption and optical properties were studied. • Molecular docking was further employed to analyze the molecular mechanism and modalities of interactions between (C 7 H 6 N 3 O 2) 2 [ZnCl 4 ]·H 2 O and double-stranded DNA. • the antibacterial activity of the zinc complex alone and with antibiotics was studied. • The chemical properties of the studied metal complex were investigated, and the properties of nonlinear optical effects (NLO) were also calculated. A novel 1D polymeric chains material (C 5 H 6 ClN 2)[CdCl 3 H 2 O].H 2 O perovskite was successfully synthesized with the use slow evaporation process. According to the single-crystal X-ray diffraction, the structure was deduced to crystallize in the monoclinic system (space group P 2 1 /n, no 14), with the cell parameters a = 17.8596 (9) Å, b = 7.5766 (2) Å, c = 18.2245 (9) Å, and β = 95.068 (4)°. The crystal packing is composed of infinite polymeric chains of [CdCl 3 H 2 O] n - n , that form with the organic cations layers parallel to the (10–1) plane and are held together by multiple H-bonds and Van der Waals interactions. The supramolecular assembly was also explored by the Hirshfeld surface study. The IR spectroscopic investigations were described to confirm the organic group's existence and define the corresponding vibration modes. The optical study was also used to show the semiconducting behaviour of this compound, which showed relatively low gap energy 2.8 eV, promising for diverse applications especially in tandem solar cells. The Arrhenius relation may be used to explain the conductivity of the material. In addition, the graphs of Z' and Z" versus frequency were a perfect match to an equivalent circuit model, which was represented as a resistance linked in series with two parallel circuits (R//CPE). The chemical properties of the studied metal complex were investigated, and the properties of nonlinear optical effects (NLO) were also calculated. The molecular docking approach was utilized to determine the studied compound's interactions with breast, lung, liver, and colon cancer proteins, which were then examined in detail with PLIP analysis. In contrast, the Swiss-ADME analysis was performed to examine its pharmacological properties. Pathogenic microorganisms like Klebsiella pneumoniae and Staphylococcus aureus were also used to test how well the cadmium complex and antibiotics work together. [ABSTRACT FROM AUTHOR]

• N4 -substituted thiosemicarbazones with morpholine and pyrrolidine moiety were synthesized using different aldehydes, characterized. • DNA/BSA binding studies were performed with absorption and emission spectroscopy and the mode of binding, binding constant values are discovered. • The binding capacity of the ligands with BSA were also investigated through molecular docking studies. • Theoretical calculations are accomplished using DFT method to get the electronic structural properties of ligands TL1-TL4. • The low degree of synthetic accessibility ranges from 2–3, indicating a quality result for this characteristic in Swiss-ADME studies. • Anticancer activity were investigated on human HepG-2-liver, EAhy-926-endothelial carcinoma cancer and african green monkey normal vero cells. A series of thiosemicarbazones with the general formula, R − CH N − NH − C(S) − R 1 [R = C 6 H 5 F & R 1 = C 4 H 9 NO (TL1), R = C 8 H 10 O 2 & R 1 = C 4 H 9 NO (TL2), R = C 6 H 5 F & R 1 = C 4 H 9 N (TL3), R = C 6 H 5 Br & R 1 = C 4 H 9 N (TL4)] were synthesized. The UV–Visible, Infra-red, NMR and HRMS spectra were used to confirm compounds. The single-crystal X-ray diffraction (XRD) technique was used to determine the molecular composition of TL3 and TL4. Absorption/emission spectroscopic titrations were subjected to evaluate the compounds' interactions with Calf-Thymus (CT) DNA. According to DNA binding research findings, the compounds were bound to DNA in an interactive manner, as evidenced by the hypochromic and slight red shift. The compound TL3 possesses a high binding constant (5.17 × 106 M−1), which indicates that it bound CT-DNA more firmly than other compounds. The red shift and strong hypochromic shift observed in the fluorescence titration spectrum of BSA binding studies described a strong interaction of compounds with BSA. The compound TL3 exhibits a redshift of 3 nm and 92% quenching. The BSA protein docking studies of the compounds revealed their ability to act as medicines for the targets. Amongst the four compounds, TL3 shows high binding energy towards BSA (̶ 6.33 Kcal/mol) protein. B3LYP/ 6–311 G (d, p) level theories were used to compute density functional theory (DFT). Computational evaluations of the generated compounds show that the compound TL2 has significantly higher structural stability than other compounds. According to SwissADME studies, the LogP values for all compounds were less than 5, indicating appropriate lipophilicity characteristics. The low degree of synthetic accessibility ranges from 2–3, indicating a quality result for this characteristic. In other words, all the compounds TL1-TL4 have the potential to evolve into good oral drug candidates. Anticancer activity of four compounds (TL1-TL4) was investigated on human HepG-2-liver, EAhy-926-endothelial carcinoma cancer and African green monkey normal Vero cells. The compound TL3 showed good activity in liver and endothelial carcinoma cancer cells with IC 50 values of 37.5 and 30.1 µM, respectively. [Display omitted] [ABSTRACT FROM AUTHOR]

• Synthesis of new bivalent metal ion complexes and their characterization • Geometry optimization and Hirshfeld crystal properties • Intensive biological applications against microbes, free radicals and Ehrlich ascites cells • Intensive In-silico assessment by using Swiss-ADME link A new hydrazide ligand (HL) was characterized to be used for synthesis of some bivalent complexes via a green approach that free from hazard solvents. All synthesizes were analytically, spectrally and computationally characterized by using all available techniques. A bis-ligands were coordinated with Pd(II) and Cd(II) ions through neutral bidentate mode of C=O and C=N groups. While, a mono-ligand was coordinated with Cu(II) ion through a mono-negative tridentate mode. Such mode of bonding was suggested based on IR and NMR analysis and then confirmed computationally. The charges on N(10), O(12) and N(13) atoms in the ligand indicate their high nucleophilicity. The complexes were suggested in octahedral or square-planer geometry according to UV-Vis spectra and ESR spectrum of Cu(II) complex. The g-factors and anisotropic parameters supported the square planer geometry of [CuCl(L)] complex. The thermogravimetric (TGA) and kinetic analyses were studied for all complexes and supporting their freedom from water molecules and non-spontaneity of degradation stages. Some physical properties were estimated from modelling study and the superiority of most complexes over HL was noticed. Furthermore, all the compounds were tested in vitro against microbial strains and the Cu(II) complex showed high activity. Also, the antioxidant activity was tested by two methods as well as the cytotoxicity was tested against Ehrlich ascites cells and the Cu(II) or Pd(II) complex plays excellent. It is worthy to note that, the in-vitro results were supported by utilizing Swiss-ADME link. The pharmacokinetics of the small molecules (HL & [CuCl(L)]) were calculated to rank their bioavailability via such in-silico way that navigating at various Swiss Drug Design tools. The BOILED-Egg was also obtained to evaluate HIA and BBB as the indicators of passive gastrointestinal absorption and brain penetration barrier, respectively. The blue point appeared in Cu(II) complex egg indicates its effective effluxes by P-glycoprotein (P-gp), whereas the red point appeared in HL egg points to the non-substrate role of HL versus P-gp. Moreover, the ligand appeared oriented mainly towards MAP kinase and mixed lineage kinase 7 by 53.3%, while, the Cu(II) complex appeared oriented mainly towards GABA-A receptors as ligand-gated ion channel by 42.9%. [Display omitted] [ABSTRACT FROM AUTHOR]

A new hydrazide ligand was prepared to synthesize Ni(II), Hg(II) and UO 2 (II) complexes, which elucidated by all possible tools. Accordingly, 1M:2L molar ratio was suggested for Ni(II) and Hg(II) complexes, while UO 2 (II) complex close to 1:1 ratio. The ligand binds as a bidentate or tridentate mode either as a monobasic via deprotonation of azomethine group or as a neutral with Hg(II) complex. A square-planer geometry was suggested for [Ni(L) 2 ], while the other complexes reveal octahedral geometry. The antimicrobial screening was performed as well as the antioxidant and cytotoxic activity test towards Ehrlich ascites cells. The ligand and its Ni(II) complex produce a notable inhibition for microorganisms, while their antioxidant and cytotoxicity are up to the standards themselves. The DFT/B3LYP and Hartree-Fock (HF) methods were used to optimize the structures under suitable basis sets to obtain essential parameters and 3D-maps. Utilizing Swiss-ADME link reveals the positive response of the ligand to blood brain barrier and human intestinal absorption. Moreover, other silico tests were performed via Pharmacophore and Molecular Operating Environmental module (MOE) against different proteins. Finally, the agreement between vitro and silico results was noticed with the ligand and its Ni(II)complex. [ABSTRACT FROM AUTHOR]

• Two manganese(II) and copper(II) complexes of isatin hydrazone were prepared. • They are effective catalysts in oxidation of sulfides by tert -butyl hydroperoxide. • Their antimicrobial and anticancer activities was examined. • They exhibited high anticancer potentials against some human cancer cells. • Their DNA interaction was highly appreciable within spectral tools and viscosity. Two mononuclear manganese(II) and copper(II) complexes were prepared from the coordination of 3,5-di- tert -butyl isatin hydrazone derivative (HLOEt) with either 2 : 1 or 1 : 1 M ratio for Mn(II) or Cu(II) ion, within octahedral and square planar geometries (Mn(LOEt) 2 and CuLOEt), respectively. The catalytic potential of both M(II)-complexes was evaluated in the oxidation of sulfides, i.e. diphenyl sulfide (DPS) and methylphenyl sulfide (MPS), by tert -butyl hydroperoxide (t BuOOH) in acetonitrile. The chemo- and regio-selectivity of the redox system was determined by formation of mono-oxoproducts, diphenyl sufoxide (DPO) and methylphenyl sulfoxide (MPO), with detection of further products of mainly dioxide-product of diphenyl sufone (DPN) and methylphenyl sulfone (MPN). With Mn(LOEt) 2 , the reaction gave 55 and 54% (ee , 79% of S and 21% of R) yields of DPO and MPO, respectively. The catalytic activity of CuLOEt was slightly more progressed than that of Mn(LOEt) 2 , which awarded 52 and 56% (ee , 83% of S and 17% of R) percentages of DPO and MPO, respectively. The higher catalytic reactivity of CuLOEt catalyst was based on their geometrical structures to facilitate the approach of the oxidant and substrate in the redox systems. Their reactivity was studied against some common strains of bacteria and fungi. Moreover, their bio-potential was explored as anticancer reagents versus some human cancer cell lines. Both M(II)-complexes exhibited high biological action against the microorganism and cancer growth. The effect of M(II) ion in thier complexes was examined through the interaction of with ct DNA (calf thymus DNA). Such interaction was tested spectroscopically and via changes in ct DNA viscosity. The reactivity was measured by the binding constant values (K b = 3.19, 13.85 and 15.39 × 108 mol−1 dm3 for HLOEt, Mn(LOEt) 2 and CuLOEt, respectively), which reflects high interaction with ct DNA. Furthermore, the Gibbs' free energy values supported their high potential against ct NDA, with −1.24, −1.36 and −1.37 kJ mol−1, respectively. Furthermore, HLOEt, CuLOEt and Mn(LOEt) 2 were optimized by DFT/B3LYP method under either of 6-31G* of SDD basis set to estimate the essential physical characteristics. On the other hand, in silico approaches were utilized through online software as Swiss-ADME and Pharmacophore beside the molecular docking program. Pharmacokinetic, drug-likeness and the interaction with iso -enzymes were investigated for CuLOEt complex versus receptor tyrosine kinase (2a91, 2src) and human oestrogen receptor (2iok, 4rj3), as well as, liver cancer cells via 6jxt and (PCSK9) Proprotein Convertase Subtilisin/Kexin type 9 (4nmx, 4ne9). Only the proteins 4nmx and 4ne9 from liver cancer cells were found to be effectively inhibited by CuLOEt complex. [ABSTRACT FROM AUTHOR]

Background: Pyrrole compounds having a heterocyclic structure are the most researched and biological activities such as antioxidant and anticancer activities., Objective: Herein is a first effort to study the significance of heterocyclic compounds to include pyrrole and triazolidine-3,5-dion moiety, on the pharmacokinetic, antioxidant activity and cytotoxic activity on MCF-7 and MCF-12A cell lines., Method: The molecular structures of compounds I-XIV were simulated by the theoretical B3- LYP/DFT method. Pharmacokinetic studies of PhTAD-substituted heterocyclic compounds (IXIV) were analyzed to show Lipinski's rules via in-silico methods of Swiss-ADME. The drug likeness calculations were carried out in Molinspiration analyses. Some toxicity risk parameter can be quantified using Osiris. Antioxidant activities determined by DPPH, Fe+2 ions chelating and reducing. Cytotoxic activity measured by MTT and RTCA Results: Compared with the DPPH activity, the metal chelating activity exhibited serious similar antioxidant effects by PhTAD substituted pyrrole compounds. The same compounds showed the highest activity among the two antioxidant activities. The IC50 values of the compounds are in the range of 12 and 290 μM in the MCF-7 cell line. In the MTT and RTCA assays, All compounds showed cytotoxic activity, but about half of the fourteen compounds showed high cytotoxicity. IC50 values of the compounds are in the range of 5 and 54 μM for MTT and range of 1.5 and 44 μM for RTCA., Conclusion: Data of the antioxidant and cytotoxic activity of PhTAD-substituted dihydropyrrole- derived compounds in MCF-7 and MCF-12A cell lines confirmed that the compounds are biologically active compound and are notable for anti-cancer researches., (Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.)