Quantum computational, spectroscopic and molecular docking investigations on 4-Acetylamino-benzoic acid methyl ester: A prospective anticancer drug

Rahuman, M. Habib; Muthu, S.; Raajaraman, Br.; Raja, M.

doi:10.1016/j.cdc.2020.100352

Cited by 13 publications

(2 citation statements)

References 39 publications

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“…In computational chemistry based on Mulliken population analysis the quantitative information of each atom whether it is electrophilic or nucleophilic is obtained by Fukui function [ 40 , 41 ]. The reactivity of 24CPA with another molecule can be obtained using this function.…”

Section: Resultsmentioning

confidence: 99%

Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies

Rahuman¹,

Muthu²,

Raajaraman

et al. 2020

Heliyon

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100

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Extensive quantum chemical calculation have been carried out to investigate the Fourier Transform Infrared(FT-IR), Fourier Transform Raman(FT-RAMAN) and Nuclear magnetic resonance(NMR), and Ultra Violet-Visible(UV-vis) spectra of 2-(4-Cyanophenylamino) acetic acid. The molecular structure, fundamental vibrational frequencies and intensities of the vibrational bands were interpreted with the aid of optimizations and normal coordinate force field calculations based on density functional theory (DFT) and ab initio HF methods with 6–311++G(d,p) basis set. The theoretical vibrational wavenumbers are compared with the experimental values. The calculated HOMO-LUMO energies were found to be-6.2056 eV and -1.2901 eV which indicates the charge transfer within the molecule. Natural bond orbital analysis has been carried out to explain the charge transfer (or) delocalization of charge due to the intra molecular interactions. Molecular Electrostatic Potential (MEP), First order hyperpolarizability, and Fukui functions calculation were also performed. The thermodynamic properties of the title compound were studied for different temperatures. Molecular docking studies were made on the title compound to study the hydrogen bond interactions and the minimum binding energy was calculated.

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Section: Resultsmentioning

confidence: 99%

Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies

Rahuman¹,

Muthu²,

Raajaraman

et al. 2020

Heliyon

Self Cite

100

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“…Amide derivatives are an important class of compounds in different biologically activities [1]. N-[(Z)-(4-fluorophenyl)methylideneamino]-4-hydroxybenzamide (FBFBH) is a heterocyclic compound; mostly it is used in medicinal purposes like, antifungal, anticancer, anti-inflammatory, anticonvulsant, antioxidants and antiviral agents [2][3][4][5]. Hydroxy-benzamide derivatives have the immense applications in biological field and especially in anti microbial activities [6].…”

Section: Introductionmentioning

confidence: 99%

Structural and Pharmaceutical Evaluation of 4-Hydroxy-Benzamide Derivative: Anti-Bacterial and Anti-Viral Potent

Vasudevan¹,

Rajagopal²,

Muthu³

et al. 2021

Ankara Universitesi Eczacilik Fakultesi Dergisi

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Objective: In medicinal chemistry, biochemical research and the drug distribution mechanism are crucial. Many common illnesses are caused by bacteria and viruses.The findings of this analysis may be very beneficial to the pharmacy and drug development processes.Material and Method: Experimental UV-Vis spectroscopy was recorded and compared with the computed results. Reactive sites are analyzed using molecular electrostatic potential and dual descriptor's analysis. Toxicity and druglikeness parameters are explored. Docking study was performed using Autodock tool software.Result and Discussion: Calculated C11-O19 bond length value is found as 1.226. Calculated band gap energy from molecular orbitals is 4.39 eV. Experimentally recorded and computationally predicted UV-VIS spectrum values are comparable with the biomaterial. Binding energy is computed as -6.18 and -5.36 from PL interaction studies. Hydrogen bonds are found between the title ligand and bacterial, viral protein receptors.

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Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8-Quinolinesulfonamide with molecular docking studies

Khan

Muthu³

et al. 2021

Computational and Theoretical Chemistry

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Quantum computational, spectroscopic and molecular docking investigations on 4-Acetylamino-benzoic acid methyl ester: A prospective anticancer drug

Cited by 13 publications

References 39 publications

Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies

Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies

Structural and Pharmaceutical Evaluation of 4-Hydroxy-Benzamide Derivative: Anti-Bacterial and Anti-Viral Potent

Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8-Quinolinesulfonamide with molecular docking studies

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