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Profiling the structural determinants of pyrrolidine derivative as gelatinases (MMP-2 and MMP-9) inhibitors using in silico approaches
Quantitative structure activity relationship (QSAR) studies on pyrrolidine derivatives have
been established using CoMFA, CoMSIA, and Hologram QSAR analysis to estimate the …
been established using CoMFA, CoMSIA, and Hologram QSAR analysis to estimate the …
Insights into in-vitro studies and molecular modelling of the antimicrobial efficiency of 4-chlorobenzaldehyde and 4-methoxybenzaldehyde derivatives
MAF Mohamed, I Benjamin, GA Okon… - Journal of …, 2024 - Taylor & Francis
Owing to the significant gap in the knowledge and understanding of the mechanisms of
antimicrobial action and the development of resistance, the optimization of antimicrobial …
antimicrobial action and the development of resistance, the optimization of antimicrobial …
Spectroscopic characterization, polar solvation effects, DFT studies, and the antiviral inhibitory potency of a novel terpolymer based on p-Phenylenediamine …
This study articulates the synthesis, spectroscopic characterization, solvation effects,
theoretical calculations, and molecular docking analysis of a novel p-Phenylenediamine …
theoretical calculations, and molecular docking analysis of a novel p-Phenylenediamine …
Antibacterial potential of trihydroxycyclohexa-2, 4-diene-1-carboxylic acid: Insight from DFT, molecular docking, and molecular dynamic simulation
Abstract In this study,(z)-5-((3-(2, 3-dihydroxyphenyl) acryloyl) oxy)-1, 3, 4-
trihydroxycyclohexa-2, 4-diene-1-carboxylic acid (chlorogenic acid) was isolated and …
trihydroxycyclohexa-2, 4-diene-1-carboxylic acid (chlorogenic acid) was isolated and …
Unraveling the crystal structure, stability and drug likeness of 1, 3, 4-oxadiazole derivatives against Myelofibrosis: a combined experimental and computational …
L Tumakuru Nagarajappa… - Journal of …, 2024 - Taylor & Francis
Herein, we report the synthesis and characterization of novel 1, 3, 4-oxadiazole derivatives,
2-methoxybenzyl 5-(4-chlorophenyl)-1, 3, 4-oxadiazole-2-carboxylate (C1) 2-methoxybenzyl …
2-methoxybenzyl 5-(4-chlorophenyl)-1, 3, 4-oxadiazole-2-carboxylate (C1) 2-methoxybenzyl …
Dalbergia sissoo phytochemicals as EGFR inhibitors: an in vitro and in silico approach
The safest and most effective sources of medications are natural and traditional medicines
derived from plants and herbs. In Western India, various parts of the Dalbergia sissoo plant …
derived from plants and herbs. In Western India, various parts of the Dalbergia sissoo plant …
Synthesis, spectroscopic (IR and NMR), HOMO-LUMO, NLO, molecular docking and ADME study of (E)-2-(2-((5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl) methylene) …
The three component reaction between 5‑chloro-3-methyl-1-phenyl-1H-pyrazole-4-
carbaldehyde, thiosemicarbazide and 4-nitrophenacyl bromide furnished (E)-2-(2-((5‑chloro …
carbaldehyde, thiosemicarbazide and 4-nitrophenacyl bromide furnished (E)-2-(2-((5‑chloro …
[HTML][HTML] Geometry optimization, impact of solvation on the spectral (FT-IR, UV, NMR) analysis, Quantum chemical parameters, and the bioactivity of feruloyltyramine as …
The unrelenting menace of the Lassa virus, characterized by its high mortality rate and the
potential for global dissemination, underscores an urgent call for its comprehensive …
potential for global dissemination, underscores an urgent call for its comprehensive …
Natural Andrographolide Isolated from Andrographis paniculata as Potent Epileptic Agent: Spectroscopy, Molecular Structure, and Molecular Docking Investigation
In this study, a comparative experimental and theoretical investigation of the isolation,
characterization, and molecular electronic investigation of natural andrographolide is …
characterization, and molecular electronic investigation of natural andrographolide is …
Polypyridyl coordinated Re (I) complexes for human tenascin-C (TNC) as an antibreast cancer agent: an intuition from molecular modeling and simulations
Breast cancer continues to be the biggest cause of mortality for women worldwide, taking the
lives of millions each year. As a result, scientists are now exploring the possibility of metal …
lives of millions each year. As a result, scientists are now exploring the possibility of metal …