Marine Compound-Carpatamide D as a Potential Inhibitor Against TOP2A and Its Mutant D1021Y in Colorectal Cancer: Insights from DFT, MEP and Molecular Dynamics Simulation

Molecular Biotechnology, Год журнала: 2024, Номер unknown

Опубликована: Сен. 12, 2024

Язык: Английский

In Vivo and In Silico Molecular Modeling Studies of Newly Synthesized Pyrazoles for Their Anti-Inflammatory and Analgesic Properties

Journal of Computational Biophysics and Chemistry, Год журнала: 2024, Номер 23(05), С. 623 - 640

Опубликована: Апрель 19, 2024

Background: Pyrazole derivatives have gained attention as potential leads for developing anti-inflammatory and analgesic drugs. Chemical modifications of pyrazole structures offer a strategy to enhance their therapeutic properties, while minimizing undesirable effects. Objective: This study aimed synthesize novel through chemical assess activities. Methods: A series variants were synthesized by reacting various acetophenone diethyl oxalate in basic conditions, followed treatment with glacial acetic acid hydrazine hydrate. The resulting compounds further methylated acetylated. characterized using elemental analysis, 1 H NMR, IR, MASS spectroscopy. activity was evaluated the rat paw edema technique induced carrageenan, assessed writhing reflux method. Results: Among newly derivatives, 3b, 3e 3g ′ demonstrated significant anti- inflammatory reduced ulcerogenic potential. Compounds 3d, 3b 3d exhibited notable compared standard drug. introduced these confirmed spectroscopic analyses. Conclusion: findings this highlight promising candidates drug development. structural performed research improved activities compounds, addressing safety concerns. Further investigations are warranted elucidate underlying mechanisms action optimize pharmacological profiles derivatives.

Язык: Английский

Structure-property relationship of two gamma-lactam derivatives: Hirshfeld surface analysis, DFT, and molecular dynamics simulations

Chemical Physics Letters, Год журнала: 2024, Номер 857, С. 141725 - 141725

Опубликована: Окт. 25, 2024

Язык: Английский