Potential P-glycoprotein (P-gp) inhibitors from SuperDRUG2 database toward reversing multidrug resistance in cancer treatment: Database mining, molecular dynamics, and binding energy estimations.

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Title: Potential P-glycoprotein (P-gp) inhibitors from SuperDRUG2 database toward reversing multidrug resistance in cancer treatment: Database mining, molecular dynamics, and binding energy estimations.
Authors: Abdeljawaad KAA; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, 61519, Egypt; Academy of Scientific Research & Technology (ASRT), 101 El-Kasr Alaini Street, Cairo, 4262104, Egypt; Frank Laboratory of Neutron Physics, Department of Raman Spectroscopy, Joint Institute for Nuclear Research, Dubna, 141980, Russia. Electronic address: kh.abdeljawaad@compchem.net., Abdelrahman AHM; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, 61519, Egypt. Electronic address: a.abdelrahman@compchem.net., Sidhom PA; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tanta University, Tanta, 31527, Egypt. Electronic address: peter.ayoub@pharm.tanta.edu.eg., Tallima H; Department of Chemistry, The American University in Cairo, New Cairo, 11835, Egypt. Electronic address: htallima@aucegypt.edu., Shoeib T; Department of Chemistry, The American University in Cairo, New Cairo, 11835, Egypt. Electronic address: t.shoeib@aucegypt.edu., Mekhemer GAH; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, 61519, Egypt. Electronic address: gmekhemer@mu.edu.eg., Sayed SRM; Department of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia. Electronic address: shmohamed@ksu.edu.sa., El-Tayeb MA; Department of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia. Electronic address: mali5@ksu.edu.sa., Hegazy MF; Department of Pharmaceutical Biology, Institute of Pharmaceutical and Biomedical Sciences, Johannes Gutenberg University, Staudinger Weg 5, Mainz, 55128, Germany. Electronic address: elamir77@yahoo.com., Ibrahim MAA; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, 61519, Egypt; Department of Engineering, College of Engineering and Technology, University of Technology and Applied Sciences, Nizwa 611, Oman; School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban, 4000, South Africa. Electronic address: m.ibrahim@compchem.net.
Source: Journal of molecular graphics & modelling [J Mol Graph Model] 2025 Jun; Vol. 137, pp. 108997. Date of Electronic Publication: 2025 Feb 26.
Publication Type: Journal Article
Journal Info: Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4243 (Electronic) Linking ISSN: 10933263 NLM ISO Abbreviation: J Mol Graph Model Subsets: MEDLINE
Database: MEDLINE Ultimate
Description
ISSN:1873-4243
DOI:10.1016/j.jmgm.2025.108997