Synthesis, antimicrobial and antiproliferative activities, molecular docking, and computational studies of novel heterocycles
AM Fahim, HEM Tolan, H Awad, EHI Ismael - Journal of the Iranian …, 2021 - Springer
We studied the reaction of enaminone 3 with some nitrogen nucleophiles to afford the
corresponding pyrazole 4, isoxazole 5, and pyrimidine 6 derivatives, and the reactivity of …
corresponding pyrazole 4, isoxazole 5, and pyrimidine 6 derivatives, and the reactivity of …
Antimicrobial evaluation, in silico ADMET prediction, molecular docking, and molecular electrostatic potential of pyrazole-isatin and pyrazole-indole hybrid molecules
AS Hassan - Journal of the Iranian Chemical Society, 2022 - Springer
Exploring novel classes of antimicrobial therapeutics is an excellent approach to face the
different health problems such as microbial resistance. In this context, hybrid molecules of …
different health problems such as microbial resistance. In this context, hybrid molecules of …
Synthesis, identification, computer-aided docking studies, and ADMET prediction of novel benzimidazo-1, 2, 3-triazole based molecules as potential antimicrobial …
2-azido-1 H-benzo [d] imidazole derivatives 1a, b were reacted with a β-ketoester such as
acetylacetone in the presence of sodium ethoxide to obtain the desired molecules 2a, b. The …
acetylacetone in the presence of sodium ethoxide to obtain the desired molecules 2a, b. The …
Design, synthesis, bioevaluation, DFT, docking, and molecular dynamic simulation for selected novel 1, 3, 4-Oxadiazole-indole derivatives hybrid against estrogen …
V Sreenatha, SM Srinivasa, KJR Prasad - Journal of Molecular Structure, 2022 - Elsevier
Breast tumors overexpress ER alpha and it initiates, as well as the progression of breast
cancer. Studies have proven that anti-estrogen therapy (tamoxifen) is used to treat breast …
cancer. Studies have proven that anti-estrogen therapy (tamoxifen) is used to treat breast …
Influence of the solvents through molecular structure, wavefunction studies, biological activity prediction and molecular docking studies of 4, 4-((1, 2-phenylenebis …
N Elangovan, TS Ganesan, R Vignesh… - Journal of Molecular …, 2023 - Elsevier
The compound was synthesized via Schiff base method with o-phenylenediamine and
vanillin. IR, 1 H NMR, 13 C NMR, and UV–Visible spectroscopy were used to describe the …
vanillin. IR, 1 H NMR, 13 C NMR, and UV–Visible spectroscopy were used to describe the …
Design, synthesis, in vitro anticancer and antimicrobial evaluation, SAR analysis, molecular docking and dynamic simulation of new pyrazoles, triazoles and …
HA Radwan, I Ahmad, IMM Othman… - Journal of Molecular …, 2022 - Elsevier
A new series of pyrazoles, triazoles and pyridazines based isoxazole were synthesized, and
well characterized. Their antibacterial, antifungal and cytotoxic activities were successfully …
well characterized. Their antibacterial, antifungal and cytotoxic activities were successfully …
Computational investigation into structural, topological, electronic properties, and biological evaluation of spiro [1H-indole-3, 2′-3H-1, 3-benzothiazole]-2-one
The current work comprises theoretical studies on spiro [1H-indole-3, 2′-3H-1, 3-
benzothiazole]-2-one employing density functional theory (DFT). The optimized structure …
benzothiazole]-2-one employing density functional theory (DFT). The optimized structure …
Molecular modeling, density functional theory, ADME prediction and antimicrobial activity studies of 2-(substituted) oxazolo [4, 5-b] pyridine derivatives
In this study, the antimicrobial activities of previously synthesized 2-(substituted) oxazolo [4,
5-b] pyridine derivatives toward six bacteria strains and twelve related drug-resistant …
5-b] pyridine derivatives toward six bacteria strains and twelve related drug-resistant …
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 …
Ligand-based drug design and molecular docking simulation studies of some novel anticancer compounds on MALME-3M melanoma cell line
Background Melanoma cancer causes serious health problem worldwide because of its
rapid invasion to other organs and lack of satisfactory chemotherapy. The pGI 50 anticancer …
rapid invasion to other organs and lack of satisfactory chemotherapy. The pGI 50 anticancer …