Quantum mechanical, spectroscopic and docking studies of 2-Amino-3-bromo-5-nitropyridine by Density Functional Method

Intermolecular hydrogen bonds interactions in water clusters of ammonium sulfamate: FTIR, X-ray diffraction, AIM, DFT, RDG, ELF, NBO analysis

Spectroscopic investigation, hirshfeld surface analysis and molecular docking studies on anti-viral drug entecavir

Quantum mechanical, spectroscopic study (FT-IR and FT - Raman), NBO analysis, HOMO-LUMO, first order hyperpolarizability and docking studies of a non-steroidal anti-inflammatory compound

This research work focuses on the synthesis, spectroscopic characterization, DFT studies, and in silico molecular docking of two azo compounds; (E)-6-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalen-2-yl hydrogen sulfite (compound A) and (E)-6-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-3-((4-formylphenyl)diazenyl)-4-hydroxynaphthalen-2-yl hydrogen sulfite (compound D) to determine their application as chemotherapeutic drug for the treatment of the malignant glioblastoma multiforme (GBM). The experimental and theoretical vibrational wavenumbers of the synthesized compounds were compared and observed to be in good agreement. Density functional theory (DFT) at the B3LYP/6-311++G(d,p) level of theory was further utilized to investigate the frontier molecular orbitals, Fukui reactivity functions, excitation energies, and the natural bond orbital (NBO) analysis for the investigation of the bonding interactions of the studied compounds. The binding affinities of the studied compounds and the standard drug (temozolomide) against four different GBM proteins: 6bft, 6s79, 1Is5, and 1z2b was investigated using in silico molecular docking approach. Compound A displayed the highest relative binding affinities of -8.7 and -8.6 with 6s79 and 1Is5 proteins respectively compared to compound D with the binding affinity of -7.6. Both compounds A and D showed little to no interaction with 1z2b protein but their binding affinities with 6bft, 6s76 and 1Is5 proteins are relatively higher than those of the standard drug. Pharmacological studies also showed that both compounds exhibit good solubility in water resulting in good lipophilicity. With the obtained results, it is safe to say that the compounds and their derivatives could be considered as a potential chemotherapeutic drug for the treatment of glioblastoma or as a precursor for the synthesis of other pharmaceutical products. 

Reactive azo compounds as a potential chemotherapy drugs in the treatment of malignant glioblastoma (GBM): Experimental and theoretical studies

Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-acetoxybenzoic acid by density functional methods

K. Bhavani

Papers

Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-acetoxybenzoic acid by density functional methods