Mulliken Atomic Charge Distribution Research Articles

Vibrational Spectra and Computational Study of Amyl Acetate: MEP, AIM, RDG, NCI, ELF and LOL Analysis

This work is focused on biologically active neat amyl acetate and its solutions in ethanol/heptane. According to the experimental results, when the concentration of amyl acetate in the amyl acetate-ethanol solution decreases, the additional band appears on the low-frequency side. The primary reason for the formation of such additional band is the intermolecular hydrogen bonding between amyl acetate and ethanol. In the amyl acetate-heptane solution, as the concentration of amyl acetate in the solution decreases, the band corresponding to the C=O stretching vibrations shifted to a higher frequency. This is explained by the fact that heptane breaks intermolecular interactions in solution, resulting in a simpler spectral band corresponding to the C=O stretching vibrations. Calculations are also used to study interactions in amyl acetateethanol complexes and their spectral manifestations. When the complex formation energies are calculated, this energy increases with the number of molecules, but the average hydrogen bond energy per one bond remains unchanged. The density functional theory (DFT) method is used to analyze molecular structural parameters: Mulliken atomic charge distribution; thermodynamic parameters; molecular electrostatic potential (MEP) surface; atoms in molecules (AIM) analysis; quantum chemical parameters such as reduced density gradient (RDG) and noncovalent interaction (NCI) analysis; electron localization functions (ELF) analysis; and localized orbital locator (LOL) analysis.

Mechanisms for forming methylglyoxal complexes with benzene and ethanol molecules. Nonempirical calculations

The formation mechanism of methylglyoxal monomers, dimers, trimers, methylglyoxal+benzene, and methylglyoxal+ethanol complexes was investigated using the density functional theory (DFT) approach and the B3LYP/6-311++G(d, p) functional set. Methylglyoxal has two C=O stretching vibrations, and in solvents, the intensity of the first C=O vibration band increased sharply, and the intensity of the second C=O vibration band decreased. This is due to the C=O···H hydrogen bond formed between methylglyoxal+benzene/ethanol solvents. Also, the calculations showed that among the molecules of methyglyoxal+benzene/ethanol mainly weak interactions, i.e. Van der Waals interactions, play a dominant role. Calculations are shown the complex formation energy increases as the number of molecules increases, but the average hydrogen bond energy corresponding to each bond remains unchanged. Also, the DFT method was used to study molecular structure, quantum chemical parameters such as Mulliken atomic charge distribution, atoms in molecules (AIM), reduced density gradient (RDG) and noncovalent interaction (NCI), electron localization functions (ELF), and localized orbital locator (LOL).

Vibrational spectroscopic interpretation, solvent effect and molecular docking studies of TAAR1 partial agonist RO5263397

Density functional theory studies of TAAR1 (trace amine associated receptor 1) partial agonist RO5263397 carried out with precise and detailed spectroscopic investigation as well as validated experimentally. FT-IR, confocal Raman and UV–visible spectroscopic techniques were used to characterize the compound and corresponding theoretical calculations were carried out using DFT/B3LYP method with 6-311++G (d,p) basis set. Estimated and observed vibrational wavenumbers of the compound were assigned. UV–visible spectrum and FMOs (frontier molecular orbital) analysis reveals that the polarity affects the molecular reactivity and stability of the compound. Donor – acceptor interaction and second order perturbation energy have been explained using natural bond orbital analysis clarify the presence hydrogen bonds in the system. ELF and LOL studies visualises the localized and delocalized electrons in the title compound. RDG analysis evidences the various interactions present in the monomer and dimer of RO5263397. The structural importance of the compound were clearly examined using NMR spectral analysis. The existence of hydrogen bonding is validated by reactive site findings from Mulliken atomic charge distribution and molecule electrostatic potential surface studies. Information about distinct drug-receptor interactions obtained from molecular docking investigation offers the path of further study of molecular activity in various drug-receptor mechanism.

Novel coumarin-Schiff base derived electronically distinct fluorescent probes: Synthesis and comparative investigations of their unique selective sensing properties with Cu2+ and Cu+ ions

The present work describes the synthesis and comparative investigations of Cu2+ and Cu+ ions sensing properties of two novel π-extended coumarin-Schiff base-derived electronically distinct fluorescent probes (4 and 5). Due to the additional electron donating group substituent (-NEt2) close proximate to the binding site of Schiff base in probe 5, it exhibits distinct electronic properties compared to probe 4. Our studies indicate that probe 5 displays efficient and highly selective fluorescence quenching behaviors with Cu2+ and Cu+ ions compared to other competitive metal ions (Ca2+, Mg2+, Al3+, Hg2+, Pb2+, Cd2+, Mn2+, Co2+, Ni2+, Fe2+, Fe3+, Cr3+ and Zn2+). In our studies, Job's plot experiments revealed that the binding stoichiometry of the ligand-Cu2+ was 1:1 for both probes. The limit of detection (LOD) of 2.35 × 10–5 M and 1.56 × 10–5 M were obtained for the probes 4 and 5, respectively. Further, the Stren-Volmer equation has been used to calculate the binding abilities of probes with Cu2+ ions; it reveals the binding constant of 6.70 × 104 M-1 and 22.0 × 104 M-1 for probes 4 and 5, respectively. Also, in the present studies, our DFT computed results were comparatively presented to understand the electronic parameters (HOMO-LUMO energy band gaps, ESP and Mulliken atomic charge distribution) of compound 1, probes 4 and 5. We anticipate that the developed probes can be used to analyze Cu2+ and Cu+ ions in environmental and biological samples.

Synthesis, spectroscopic characterization, biological evaluation studies on 6-methoxy-8-nitroquinolinium picrate: A potent lung cancer drug

The compound 6-Methoxy-8-Nitroquinolinium Picrate was synthesized and characterized using FT-IR, FT-Raman, and UV–Vis spectroscopic techniques. Vibrational wavenumbers were calculated and compared with experimental values, while UV–Vis analysis revealed electronic transitions within the molecule. Frontier molecular orbitals, molecular electrostatic potential surface, Mulliken atomic charge distribution, and Natural bond orbitals analyses confirmed the molecule's bioactivity and validated the intramolecular charge transfer within the molecule. Antibacterial testing exhibited activity against Klebsiella pneumoniae, while in vitro cytotoxicity experiments demonstrated higher inhibition of A549 cancer cell lines compared to HeLa cell lines. Molecular docking supported the in vitro cytotoxicity findings, suggesting the potential for developing new lung cancer treatments based on this research.

Spectroscopic characterization, quantum chemical and molecular docking investigations on methyl indole-3-carboxylate: A potent cervical cancer drug

Bioactive indole derivatives had great importance in recent years due to their numerous biological and pharmaceutical applications. In the present work, the vibrational, electronic, physicochemical, and inhibitory properties of the Methyl Indole-3-Carboxylate (MIC) molecule were predicted and analyzed. Initially, the molecular structure of the title molecule was optimized and its structural parameters were calculated, which were highly correlated with the previous reports. The simulated infrared and Raman spectra of the molecule were in good agreement with the FT-IR and FT-Raman spectra that were observed via the experiment. The observed UV–Visible spectrum validates the MIC molecule's π→π* electronic transition, which was also well matched with the simulated UV–Visible spectrum. The investigation of frontier molecular orbitals highlights intramolecular charge transfer across the molecule, establishing the bioactivity of the MIC molecule. The electron transport from the methyl group hydrogen atom H22 to the oxygen atom O11 is confirmed by Mulliken atomic charge distribution analysis and molecular electrostatic potential surface analysis. The calculated Fukui functions values validated the FMOs and Mulliken atomic charge distribution results. The natural bond orbital study further confirms the MIC molecule's intramolecular charge transfer and bioactivity. Molecular docking investigation results that the MIC molecule hinders the function of an enzyme known as Mitogen-activated protein kinase 14, which has been linked to cervical cancer. As a result, the present study provides the possibility towards the development of innovative to treat cervical cancer.

Comprehensive structural characterization and Quantum mechanical exploration of o-phenylenediamine Dihydrogenphosphate: An integrated theoretical and experimental approach

Inorganic-organic hybrid materials merge the best of both inorganic and organic properties, enabling enhanced performance in diverse applications. The present study elucidates the crystallographic attributes of O-Phenylenediamine Dihydrogenphosphate (OPDP; C6H11N2O4P), crystallized in an ethanol medium. Characterized by a triclinic lattice, the asymmetric unit contains a single molecule (Z'=0), while the unit cell is comprised of eight molecules (Z = 2). The overall architecture is connected by intermolecular NH···O hydrogen bonds, which give rise to a bi-dimensional supramolecular framework. To substantiate the experimental findings and to probe the molecule's particular attributes, Fourier Transform Infrared Spectroscopy was deployed, owing to its sensitivity to inter/intra-molecular interactions within crystal systems. Density Functional Theory (DFT) calculations were performed using B3LYB functional, yielding molecular structure optimization, vibrational frequencies, and molecular properties such as Mulliken atomic charge distribution and frontier molecular orbital. Functional groups were discerned using FTIR spectroscopy and compared with theoretical predictions. The molecule features fourteen HH and three OH bonds. Natural Bond Analysis (NBO) was conducted to evaluate stabilization energy in donor–acceptor transitions. Surface morphology was examined using Scanning Electron Microscopy (SEM) in conjunction with Energy-Dispersive X-ray Spectroscopy (EDX). This comprehensive study advances our understanding of the unique structural and molecular properties of OPDP, demonstrating its potential for multifaceted applications.

Spectroscopic Characterization, Quantum Chemical, Molecular Docking, Antibacterial and Anticancer Studies on Ethyl Coumarin-3-Carboxylate: an Antibacterial and Lung Cancer Agent

The detailed theoretical and experimental (FT-IR, FT-Raman, UV-visible) spectroscopy analyses of the Ethyl Coumarin-3-Carboxylate (ECC) molecule were carried out. The ECC compound’s pharmacological properties were also investigated, utilizing antibacterial and anticancer activity investigations. Initially, the ECC molecule was optimized by the density functional theory B3LYP method with a 6-311 G++ (d,p) basis set using the Gaussian 09 W program. The optimized molecular structure provides the harmonic vibrational frequencies of the ECC molecule. The observed and computed vibrational wavenumbers were assigned and found to be well correlated. UV-Vis absorption spectrum analysis indicates that the molecule contains π →π* and n → π* electronic transitions. The Frontier molecular orbital analysis confirmed the molecular reactivity and bioactivity of ECC, while the Mulliken atomic charge distribution analysis pinpointed the molecule’s reactive sites. Antibacterial testing demonstrated the ECC compound’s inhibitory effect on various bacterial strains, with a particular impact on Klebsiella pneumonia. In vitro, anticancer assessments showcased ECC's stronger inhibitory effects on A549 lung cancer cell lines compared to HeLa cervical cancer cell lines. Additionally, in silico molecular docking investigations provided further validation that the ECC compound can inhibit the function of the epidermal growth factor receptor, a factor associated with lung cancer. As a result, this study lays the foundation for the development of novel drugs for lung cancer treatment.

Spectroscopic, Quantum Chemical and Molecular Docking Studies on N-(9H-Purin-6-yl) Benzamide: A Potent Antimalarial Agent

This study presents a comprehensive analysis of N-(9H-purin-6-yl) Benzamide (NPB) using a combination of Density Functional Theory (DFT) calculations and experimental techniques. The molecular configuration of NPB was optimized using DFT/B3LYP method employing the 6-311++G (d,p) basis set. The fundamental frequencies were calculated and assigned, which agree well with the experimental results. The UV-Vis spectroscopic analyses, HOMO-LUMO energy gap assessment, Molecular Electrostatic Potential calculation, and Mulliken charge analysis, Fukui function calculation and Natural bond orbital analysis were performed for the NPB molecule. The UV-Visible spectral analysis, which predicts the transition of bonding and anti-bonding π-electrons from the purine ring to the aromatic ring of the NPB molecule. A smaller energy gap in the HOMO-LUMO analysis reveals that the NPB molecule is more reactive and Mulliken atomic charge distribution analysis indicates that the carbon atoms are highly influenced by their substituents. Natural Bond Orbital (NBO) analysis was employed to investigate the bonding within the NPB molecule. The Fukui function analysis indicates that the biological activity of the NPB molecule. In order to analyze the structure of NPB molecule, the thermodynamic properties in the temperature range 100–1000 K were obtained by thermodynamic analysis software SHERMO calculator. The molecular docking analysis was carried out for antimalarial proteins (5ZNC, 2BMA, 7E27, 7E26) using auto-docking simulations. This computational method confirms the bioactivity and drug-likeness parameters of the NPB molecule. The molecular docking results predicts the formation of hydrogen bonds between the ligand (NPB) and the protein receptors. Based on these findings, this study establishes that the distinctive methodology applied to identify NPB molecule as a potential candidate for an antimalarial drug designing, which is suitable for in vivo and in vitro investigations.

Insight with Crystallization, Quantum Computation, Hirshfeld, ELF/LOL and Molecular Docking of Syringic Acid Nicotinamide Cocrystal as Potent Mycobacterium Tuberculosis Inhibitor

Tuberculosis (TB) is a recurring and progressive illness with a high global death rate. MycobacteriumTB drug resistance is a serious impediment to allelopathy therapy. Contemplating combinatorial drug delivery (pharmaceutical cocrystal) as anti-TB medicines targeting Mycobacterium tuberculosis’s active site can be an alternative strategy. The syringic acid nicotinamide (SYNI) cocrystal was synthesized in this work through slow evaporation technique and was examined based on quantum chemical calculations, Hirshfeld analysis, electron localization analysis and molecular docking. The intended vibrational wavenumbers were allocated a PED value and related with experimental frequencies. The UV–Visible absorption spectra of the cocrystal in the liquid phase (ethanol) were revealed as [Formula: see text]* electronic transitions. The HOMO–LUMO values, band gap, molecular electrostatic potential and Mulliken atomic charge distribution of the molecule were evaluated to estimate its stability and molecular reactivity. The molecule’s second-order perturbation energy [Formula: see text] standards were determined by means of natural bond orbital analysis, and potential reactive site was assessed using local reactivity descriptors. Hirshfeld analysis revealed that H…H (44.9%), O…H/H…O (39.3%), C…H/H…C (6.1%), N…H/H…N (5.3%) and C…C (2.4%) have the major percentage contributions from the most significant interactions. The topological features of the SYNI cocrystal were assessed through electron localization function based on color gradient. The binding ability of SYNI cocrystal with the Mycobacterium tuberculosis associated proteins was evaluated through docking and their binding scores fall between the range of −9.1 kcal/mol and −10.8 kcal/mol, which confirms the better binding ability and makes SYNI cocrystal a potent medication against TB.

Spectroscopic, Biological, and Topological Insights on Lemonol as a Potential Anticancer Agent.

A monoterpene alcohol known as lemonol was investigated experimentally as well as theoretically in order to gain insights into its geometrical structure, vibrational frequencies, solvent effects on electronic properties, molecular electrostatic potential, Mulliken atomic charge distribution, natural bond orbital, and Nonlinear Optical properties. The frontier molecular orbital energy gap values of 5.9084 eV (gas), 5.9261 eV (ethanol), 5.9185 eV (chloroform), 5.9253 eV (acetone), and 5.9176 eV (diethyl ether) were predicted, and it shows the kinetic stability and chemical reactivity of lemonol. Topological studies were conducted using Multiwfn software to understand the binding sites and weak interactions in lemonol. The antiproliferative effect of lemonol against the breast cancer cell line Michigan Cancer Foundation (MCF-7) was determined by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assay, while nuclear damage, condensation, and reactive oxygen species generation were identified using acridine orange/ethidium bromide, propidium iodide, and dichlorodihydrofluorescein diacetate staining. The theoretical and experimental findings are highly correlated, confirming the structure, and the results of in vitro studies suggest that lemonol acts as a potent inhibitor against the human breast cancer cell line MCF-7, highlighting its strong antiproliferative activity.

Synthesis of 1-Piperoylpiperidine Investigated Through Spectroscopy, Quantum Computation, Pharmaceutical Activity, Docking and MD Simulation Against Breast Cancer

1-Piperoylpiperidine (1-PIP) was crystallized as a single unit by a slow evaporation process, and it was examined using XRD and FT-IR spectroscopy. The centrosymmetric monoclinic structure is confirmed by XRD. The functional groups were determined by experimental FT-IR range from 4000 to 400 cm−1. Density functional theory was used to do calculations on quantum chemistry on B3LYP/6-311++G (d,p) theory. The vibrational wavenumbers were calculated, and experimentally obtained were assigned and compared. The molecule’s reactivity and kinetic stability are revealed via molecular orbital research. The Mulliken atomic charge distribution and molecular electrostatic potential analyses provide additional evidence of the molecule’s reactive site. The electronic spectrum was computed through TD-DFT and the electronic transition was attained at π→π*. The molecule’s bioactivity is shown by the natural bond orbital analysis. The efficiency and contribution of interactions between various atoms were evaluated using the Hirshfeld analysis. The DPPH assay was performed to access the antioxidant ability of 1-PIP. The disk diffusion test exhibited the antibacterial efficiency of 1-PIP molecule. The safety profile of 1-PIP was confirmed through physiochemical and pharmacokinetic predictions. In silico docking evaluation was performed for 1-PIP against 10 breast cancer-aided proteins and the higher binding affinity was recorded for NAMPT, which was further investigated through molecular dynamic (MD) simulation. MD simulation for a time period of 50 ns confirmed the stability of 1-PIP bounded NAMPT structure.

Exploring the Synergistic Effect of Tegafur-Syringic Acid Adduct Against Breast Cancer through DFT Computation, Spectroscopy, Pharmacokinetics and Molecular Docking Simulation

The most prevalent kind of cancer and the main reason for cancer-related deaths in women is breast cancer. Synergistic drug delivery plays an effective role in the treatment of cancer by targeting various proteins underlying different mechanism. In this present study, a thorough analysis of the tegafur syringic acid adduct compound using density functional theory, molecular docking and pharmacokinetic prediction has been done. The PED value was given to the estimated vibrational wavenumbers. The molecule’s UV-Vis absorption spectra in the gas phase and liquid phase (water), were exhibited as π→π* electronic transitions. In order to determine the stability and molecular reactivity of the molecule, the HOMO-LUMO energies, energy gap, molecular electrostatic potential surface and mulliken atomic charge distribution were determined. Natural bond orbital analysis was used to determine the molecule’s second order perturbation energy E(2) values and potential reactive location was revealed through local reactivity descriptors. The Hirshfeld surface analysis showed that H…H (40.9%), O…H/H…O (27.2%), C…C (8%), O…C/C…O (7.8%), F…H/H…F (5.9%), C…H/H…C (5.5%), and N…C/C…N (2.9%) have the highest percentage contributions of the most important interactions. Thermodynamic characteristics like enthalpy, specific heat capacity and entropy were calculated. The physiochemical, absorption, distribution, metabolism, excretion and toxicity (ADMET) properties were predicted and represented the safety profile of adduct compound and the docking studies exhibited the binding potential of the adduct against the breast cancer proteins and highest binding affinity was observed against GSK3β with docking score of −9.7 Kcal/mol.

Spectroscopic Characterization, Quantum Chemical and Molecular Docking Studies on 1-Chloroanthraquinone: A Novel Oral Squamous Cell Carcinoma Drug

Anthraquinone derivatives are well recognized for their anticancer activities and pharmacological properties. In the present study, comprehensive theoretical and experimental FT-IR, FT-Raman, and UV-visible spectroscopic studies on the 1-Chloroanthraquinone (CAQ) molecule were carried out. The optimized molecular structure and harmonic vibrational frequencies was calculated using Gaussian 09 program. The experimental and calculated vibrational wavenumbers were assigned, which correlated well with the previous literature. The UV-visible absorption spectrum of the CAQ molecule was computed in the liquid phase (ethanol), which exhibits n–π* electronic transition, and the results were compared with the observed UV-visible spectrum. From the frontier molecular orbital analysis, the calculated energy gap value (4.03 eV) indicates that the CAQ molecule has a stable structure and the value was comparable with the band gap energy value of the reported bioactive molecules. The electron back donation from the carbonyl group oxygen atom to the benzene ring was identified using Mulliken atomic charge distribution analysis. Molecular electrostatic potential surface analysis confirms the reactive sites of the molecule. The natural bond orbital analysis validates electron back donation from the carbonyl group oxygen atom to the benzene ring of the CAQ molecule. The molecular docking analysis results that the CAQ molecule acts as a good inhibitor of histone deacetylase 6 (HDAC6) protein. HDAC6 protein is associated with oral squamous cell carcinoma. Thus, the present study paves the way for designing novel drugs for the treatment of oral squamous cell carcinoma.

DFT Simulation of Berberine Chloride with Spectroscopic Characterization – Biological activity and Molecular Docking against Breast Cancer

In this work, the structural and spectroscopic properties of the berberine chloride molecule were investigated using quantum chemical calculations based on density functional theory (DFT). Through molecular docking simulation, the breast cancer inhibitory properties of the title chemical were revealed. With the basis set at 6-311++G (d,p), the optimization was carried out and theoretically assigned vibrational frequencies were compared to the experimentally observed vibrational frequencies. The reactive behavior of berberine chloride was further examined using simulated calculations of the molecular electrostatic potential surface. Utilizing the HOMO-LUMO energies, the stability and molecular reactivity of the molecule were assessed and the calculated energy gap was 3.19 eV. The second order perturbation energy E(2) values of the molecule, which demonstrate the bioactivity of the berberine chloride, were determined using natural bond orbital analysis. The Mulliken atomic charge distribution confirms the molecule’s reactive site. The biological activities of berberine chloride were evaluated through in vitro and in silico methods. The antioxidant activity was tested through ABTS assay and the antibacterial test was performed through disk diffusion technique and the zone of inhibition was observed for berberine chloride molecule. The breast cancer inhibitory potential of berberine chloride was assessed through molecular docking simulation. Berberine chloride was docked against seven breast cancer associated proteins and the highest binding ability was observed against HER-2 protein with −9.1 Kcal/mol. The drug-likeness properties were predicted and safety profile of berberine chloride was revealed.

Synthesis and Characterization of 8-Amino-6-Methoxy Quinolinium 2,4-Dinitrophenolate: DFT, Molecular Docking, Antimicrobial, and In Vitro Cytotoxicity Evaluation Studies

Quinoline and its derivatives are well recognized for their anticancer activities and pharmacological properties. In this work, the compound 8-Amino-6-methoxyquinolinium 2,4-dinitrophenolate (8A6MQDNP) was synthesized and characterized using FT-IR, FT-Raman, and UV–Vis spectroscopic techniques. The optimized molecular structure, structural properties, and harmonic vibrational frequencies of the molecule were calculated using the DFT/B3LYP method with a cc-pVTZ basis set using the Gaussian 09 software. The observed and calculated vibrational wavenumbers were assigned and correlated well each other. The UV–Vis spectral analysis reveals the π to π* and n to π* electronic transitions of the molecule. The title molecule’s bioactivity is confirmed by frontier molecular orbital (FMOs) analysis; also the intramolecular charge transfer occurred from the quinoline ring to the dinitrophenol. Molecular electrostatic potential surface analysis verifies the FMOs results. The bioactivity of the molecule was confirmed by the natural bond orbital analysis. The Mulliken atomic charge distribution indicates the molecule’s chemical reactivity. Furthermore, the antibacterial results show that the 8A6MQDNP compound can inhibit the development of the tested bacterial strains, most notably the staphylococcus aureus bacterial strain. In vitro cytotoxicity test demonstrates that the 8A6MQDNP compound suppresses the development of A549 cancer cell lines more than HeLa cancer cell lines. Molecular docking investigation confirms that the title molecule inhibits the function of the epidermal growth factor receptor, which has been associated with lung cancer. As a result, the current study paves the way for the development of novel drugs for the treatment of lung cancer.

DFT Computations and Molecular Docking Studies of 3-(6-(3-aminophenyl)thiazolo[1,2,4]triazol-2-yl)-2H-chromen-2-one(ATTC) Molecule

In this study, theoretic analyses were executed on the optimized geometric structure of 3-(6-(3-aminophenyl)thiazolo[3,2-b][1.2.4]triazol-2-yl)-2H-chromen-2-one (ATTC). The basis sets for these theoretical research were B3LYP/DGDZVP and B3LYP/6-311G(d,p). To determine the stability and molecular reactiveness of the molecule, energy range, the HOMO-LUMO energies, softhood (s), hardhood (η), electronic negativity (χ), and chemical potential (μ) characteristics were employed. The second array decay energy E(2) values of the molecule, which indicates the ATTC molecule’s the bioactivite, were determined with the native bond orbital (NBO) analysis. The ATTC molecule’s the reactive behavior is further studied using simulated the molecular electrostatic potential (MEP) surface’s calculations. The overall electron intensity and mulliken atomic charge distribution found by MEP area research gave proof that the molecule's reactive area existed. The ATTC molecule will continue to be a crucial therapeutic agent to Alzheimer disease’s the treatment Alzheimer disease thanks to molecular docking study. The highest binding affinity was observed as a docking score of -10,681 Kcal/mol.

Virtual screening, molecular docking, molecular dynamics and quantum chemical studies on (2-methoxy-4-prop-2-enylphenyl) N-(2-methoxy-4-nitrophenyl) carbamate: a novel inhibitor of hepatocellular carcinoma

HDAC protein is associated with hepatocellular carcinoma. Different medicinal plants were selected for this study to analyze the inhibitory efficacy against the target protein, HDAC. Using virtual screening, we filtered out the best compounds, and molecular docking (XP) was carried out for the top compounds which filtered out. The molecular docking results showed that the title compound (2-methoxy-4-prop-2-enylphenyl) N-(2-methoxy-4-nitrophenyl) carbamate (MEMNC) has the highest docking score of about −7.7 kcal/mol against the targeted protein histone deacetylase (HDAC) compared with the other selected phytocompounds. From the molecular dynamics analysis, the RMSD and RMSF plots depicted the overall stability of the protein–ligand complex. Toxicity properties show the acceptable range of various kinds of toxicity that were predicted using the ProTox-II server. In addition, DFT quantum chemical and physicochemical properties of the MEMNC molecule were reported. Initially, the molecular structure of the MEMNC molecule was optimized and harmonic vibrational frequencies were calculated using DFT/B3LYP method with a cc-pVTZ basis set using Gaussian 09 program. The calculated vibrational wavenumber values were assigned based on Potential Energy Distribution calculations using the VEDA 4.0 program and correlated well with the previous literature values. The molecule has bioactivity as a result of intramolecular charge transfer interactions, as demonstrated by frontier molecular orbital analysis. Molecular electrostatic potential surface and Mulliken atomic charge distribution analyses validate the reactive sites of the molecule. Thus, the title compound can be used as a potential inhibitor of HDAC protein, which paves the way for designing novel drugs to treat Hepatocellular carcinoma.Communicated by Ramaswamy H. Sarma

Targeting potential receptor molecules in non-small cell lung cancer (NSCLC) using in silico approaches.

Introduction: Non-Small Cell Lung Cancer is the most prevalent type of cancer in lung cancer. Chemotherapy, radiation therapy, and other conventional cancer treatments have a low success rate. Thus, creating new medications is essential to halt the spread of lung cancer. Methods: In this study bioactive nature of lochnericine against Non-Small Cell Lung Cancer (NSCLC) was analyzed using various computational approaches such as quantum chemical calculations, molecular docking, and molecular dynamic simulation. Furthermore, the MTT assay shows the anti-proliferation activity of lochnericine. Results and Discussion: Using Frontier Molecular Orbital (FMO), the calculated band gap energy value associated with bioactive compounds and the molecule's potential bioactivity is confirmed. The H38 hydrogen atom and O1 oxygen atom in the molecule are effectively electrophilic, and potential nucleophilic attack sites were confirmed through analysis of the Molecular electrostatic potential surface. Furthermore, the electrons within the molecule were delocalized, which confers bioactivity on the title molecule and was authorized through Mulliken atomic charge distribution analysis. A molecular docking study revealed that lochnericine inhibits non-small cell lung cancer-associated targeted protein. The lead molecule and targeted protein complex were stable during molecular dynamics simulation studies till the simulation period. Further, lochnericine demonstrated remarkable anti-proliferative and apoptotic features against A549 lung cancer cells. The current investigation powerfully suggests that lochnericine is a potential candidate for lung cancer.

Computational studies on sulfonamide drug molecules by density functional theory

This paper reports the complete theoretical investigation of Sulfonamide drugs namely Sulfadiazine (SDZ), Sulfamerazine (SMZ) and Sulfamethazine (SMZ) using the Density functional theory (DFT) at B3LYP, CAM-B3LYP and B3PW91 level of theories with 6-311++G(d,P) basis set. The geometrical parameters namely bond lengths and bond angles are computed and compared with the literature values. The frontier molecular orbitals (FMO) have been computed. In addition, the global reactivity descriptors have been calculated using FMO to shine a light on the chemical reactivity and stability of titled molecules. The molecular electrostatic potential (MEP) study has been used to find out the preferred sites for electrophilic and nucleophilic attacks in the titled molecules. The Mulliken atomic charge distribution has been carried out at same level of theories and basis set. The NLO optical parameters have been computed for titled molecules to check their candidature for NLO applications. The assignment of FT-IR spectra of titled molecules has been carried out by potential energy distribution (PED) using the VEDA software. Natural bonding orbitals (NBO) are computed and used to identify the most possible intensive intermolecular interactions.