Integrated molecular docking, simulation dynamics and cytotoxicity assays of Desmodium gangeticum-derived phytochemicals for multi-target cancer therapy
Findings highlight D. gangeticum as a promising source of bioactive compounds with significant anticancer potential, warranting further mechanistic and preclinical investigations.
Structural-activity relationship analysis indicated that the electron-withdrawing substituents at the para-position of aryl ring, together with nitrogen-containing heteroaromatic moieties, improve both binding affinity and free radical scavenging activity.
Nitesh Diyora, N. Parekh· Asian Journal of Chemistry· 0 citations
A series of diphenylpropan-1-one (DPP) derivatives (4a–4i), rationally designed around a chalcone framework and synthesized via a three-step reaction sequence demonstrated encouraging preliminary anticancer potential and may serve as promising lead molecules for future investigations.
A. Najmi, M. S. Alam, W. Ahsan et al.· RSC Advances· 0 citations
A series of carveoylphenol derivatives (1–12) was synthesized using a microwave-assisted approach and evaluated through an integrated in vitro and in silico strategy. Cytotoxicity was assessed against PC-3, MCF-7, and HT-29 human cancer lines, using non-tumorigenic CoN CCD841 cells as a reference. Derivatives 1, 2, 5,...
Evelyn Muñoz, Constanza Reyes, Joan Villena et al.· International Journal of Mol...· 0 citations
Background/Objectives: Cancer remains one of the leading causes of mortality worldwide, demanding the discovery of safer and more effective therapeutic agents. Methods: In this study, a comprehensive coumarin derivative library containing 2,681 compounds was compiled from literature and online chemical databases. After...
A. Pandey, Anuvanshika Yadav, Anupam Tiwari et al.· Biological sciences· 0 citations
The synthesized benzoxazole hybrid compounds showed promising anticancer activity with acceptable ADMET properties; however, further structural optimization and mechanistic studies are needed to validate the molecular targets and improve safety and pharmacokinetic profiles.
Mahmoud A. Al-Sha'er, A. H. Abdullah, Almeqdad Y. Habashneh et al.· Chemistry Africa· 0 citations
A series of anti-inflammatory pyridine-benzofuran hybrid derivatives were synthesized from 2-acetylbenzofuran and natural aldehydes via a mild and efficient multicomponent reaction, and compounds 7a and 7f emerged as top candidates.
Haniye Salehi, V. Hajhashemi, G. Khodarahmi et al.· iScience· 0 citations
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