Synthesis and investigation of anti-COVID19 ability of ferrocene Schiff base derivatives by quantum chemical and molecular docking
The recent outbreak of coronavirus disease (COVID-19) has rampaged the world with more
than 236 million confirmed cases and over 4.8 million deaths across the world reported by …
than 236 million confirmed cases and over 4.8 million deaths across the world reported by …
Theoretical conformations studies on 2-Acetyl-gamma-butyrolactone structure and stability in aqueous phase and the solvation effects on electronic properties by …
M Thirunavukkarasu, G Balaji, S Muthu… - Computational and …, 2022 - Elsevier
Abstract The 2-Acetyl-gamma-butyrolactone (2-AgBL) was characterized by quantum
computational studies with DFT approaches. A relaxed PES scan was employed in this …
computational studies with DFT approaches. A relaxed PES scan was employed in this …
Experimental spectroscopic investigations, solute-solvent interactions, topological analysis and biological evaluations of N-(9-Fluorenylmethoxycarbonyloxy) …
M Thirunavukkarasu, G Balaji, D Shanthi… - Journal of Molecular …, 2022 - Elsevier
In this study, the solvation effects, and spectroscopic characterization of the N-(9-
Fluorenylmethoxycarbonyloxy) succinimide (Fmoc-OSu) were described using experimental …
Fluorenylmethoxycarbonyloxy) succinimide (Fmoc-OSu) were described using experimental …
DFT investigations on conformational analysis, solvation effects, reactivity studies, chemical descriptors and docking of two anti‐cancerous drugs, Lenvatinib and …
Two anticancer drugs, lenvatinib (LNTB) and regorafenib (RGFB) are evaluated for their
solvent effects, wavefunction reactivity properties and different chemical descriptors by …
solvent effects, wavefunction reactivity properties and different chemical descriptors by …
Computational investigation, effects of polar and non-polar solvents on optimized structure with topological parameters (ELF, LOL, AIM, and RDG) of three glycine …
T Manickavelu, B Govindrajan, M Sambantham… - Structural Chemistry, 2022 - Springer
In this study, the density functional theory (DFT) technique was used to investigate the
structurally related three compounds of N-BgEE, N-Bg, and GEE. The optimized structures …
structurally related three compounds of N-BgEE, N-Bg, and GEE. The optimized structures …
Investigations into the electronic properties of lorlatinib, an anti‐cancerous drug using DFT, wavefunction analysis and MD simulations
JS Al‐Otaibi, YS Mary, YS Mary… - Vietnam Journal of …, 2022 - Wiley Online Library
Lung cancer is a kind of cancer with high morbidity and mortality rate, making it one of the
most dangerous tumors to humanity's health and existence. Wavefunction dependent …
most dangerous tumors to humanity's health and existence. Wavefunction dependent …
Conformational, reactivity analysis, wavefunction-based properties, molecular docking and simulations of a benzamide derivative with potential antitumor activity-DFT …
JS Al-Otaibi, YS Mary, YS Mary… - Polycyclic Aromatic …, 2023 - Taylor & Francis
This report aims to study the chemical properties of a benzamide derivative, N-methyl-2-[[3-
[©-2-pyridin-2-ylethenyl]-1 H-indazol-6-yl] sulfanyl] benzamide (MPSB), having antitumor …
[©-2-pyridin-2-ylethenyl]-1 H-indazol-6-yl] sulfanyl] benzamide (MPSB), having antitumor …