Skip to content
Log in
Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

AI-Augmented Computational Investigation of Bendamustine Analogs and CYP1A2 Interactions: Mechanistic, Pharmacokinetic, and Retrosynthetic Insights

Aqsa Laraib Muhammad Husnain M. Alshahrani Shamsa Bibi Shimmaa Mansour Moustafa Mohamed S. ur Réhman Shabbir Muhammad
Sep 2026 · Journal of Pharmaceutical Innovation · Vol 22 · 0 citations · 55 references

TL;DR

This results identify BDM-3 as a computationally prioritized analog with favorable predicted CYP1A2 interaction, pharmacokinetic characteristics, and drug-like properties, with broader relevance to the development and optimization of anticancer drug candidates.

DOI Semantic Scholar
View source

Similar papers

Sep 2026

Synthesis of Novel Benzoxazole–Piperazine Hybrids as Anticancer Leads: Biological, Molecular Docking, and ADMET Evaluations

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. · 0 citations
Oct 2026

Discovery of 4-Aminoquinazoline Derivatives as Potent PKMYT1 Inhibitors via Hydrogen Bond Donor-To-Acceptor Conversion for CCNE1 -Amplified Cancers

PKMYT1 is a critical regulator of the cell cycle and has emerged as a promising synthetic lethal target for CCNE1-amplified cancers. In this study, we report the design, synthesis, and biological evaluation of a novel series of 4-aminoquinazoline-based PKMYT1 inhibitors. A hydrogen bond donor-to-acceptor conversion s...

Hai-Xiang Qi, Rui Lu, Yi-Fei Zhu et al. · 0 citations
Aug 2026

Design and Evaluation of Naphthoxy and Phenoxy amide as Potential PARP 1 inhibitors: Molecular Docking and In Vitro Analysis.

Overall, compound B2 emerged as a promising PARP1 inhibitor with strong binding affinity, structural stability, and significant in vitro anticancer activity, warranting further optimization and preclinical investigation.

Hardha Balachandran, Subhajit Majumder, Gowramma Byran et al. · 0 citations
Open access Sep 2026

Synthesis and in silico studies of hexahydroacridine derivatives as potential antitumor agents

The anticancer potential of newly synthesized hexahydro-1,8-acridinedione derivatives featuring strategic structural modifications at positions 9 and 10 is evaluated, establishing compound 4d as a promising multi-target lead scaffold, warranting further optimization toward selective anticancer therapeutics.

E. El-Helw, S. Hammad, Hassan A. Khatab et al. · 0 citations
Sep 2026

Design, synthesis and evaluation of fluorinated CYP1B1 inhibitors based on a trans-stilbene scaffold.

Cytochrome P450 1B1 (CYP1B1) is selectively overexpressed in various tumor cells and plays a critical role in the metabolic inactivation of chemotherapeutic agents, leading to drug resistance. Therefore, the development of selective CYP1B1 inhibitors represents a promising strategy to overcome chemoresistance. In this...

Mei-Xian Yang, Xin Liu, Xin Wei et al. · 0 citations

We use cookies to run the site and, with your consent, for analytics and to show ads. See our Cookie Policy.