Profiling the structural determinants of pyrrolidine derivative as gelatinases (MMP-2 and MMP-9) inhibitors using in silico approaches

K Tabti, I Ahmad, I Zafar, A Sbai, H Maghat… - … Biology and Chemistry, 2023‏ - Elsevier
Quantitative structure activity relationship (QSAR) studies on pyrrolidine derivatives have
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 …

Spectroscopic characterization, polar solvation effects, DFT studies, and the antiviral inhibitory potency of a novel terpolymer based on p-Phenylenediamine …

N Mujafarkani, MA Ojong, AJ Ahamed… - Journal of Molecular …, 2023‏ - Elsevier
This study articulates the synthesis, spectroscopic characterization, solvation effects,
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

AE Owen, CM Chima, I Ahmad, W Emori… - Polycyclic Aromatic …, 2024‏ - Taylor & Francis
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 …

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 …

Dalbergia sissoo phytochemicals as EGFR inhibitors: an in vitro and in silico approach

HN Naik, D Kanjariya, S Parveen, A Meena… - Journal of …, 2024‏ - Taylor & Francis
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 …

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) …

HS Deshmukh, VA Adole, A Kumar, N Misra… - Journal of Molecular …, 2024‏ - Elsevier
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 …

[HTML][HTML] Geometry optimization, impact of solvation on the spectral (FT-IR, UV, NMR) analysis, Quantum chemical parameters, and the bioactivity of feruloyltyramine as …

AE Eyo, GA Obadiah, I Benjamin, UO Edet… - Chemical Physics …, 2023‏ - Elsevier
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 …

Natural Andrographolide Isolated from Andrographis paniculata as Potent Epileptic Agent: Spectroscopy, Molecular Structure, and Molecular Docking Investigation

AE Owen, H Louis, EU Ejiofor, W Emori, TE Gber… - Chemistry Africa, 2023‏ - Springer
In this study, a comparative experimental and theoretical investigation of the isolation,
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

L Moherane, H Louis, EE Ekereke… - Polycyclic Aromatic …, 2024‏ - Taylor & Francis
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 …