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. |
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| 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 |
| FullText | Text: Availability: 0 |
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| Header | DbId: mdl DbLabel: MEDLINE Ultimate An: 40043638 AccessLevel: 2 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Potential P-glycoprotein (P-gp) inhibitors from SuperDRUG2 database toward reversing multidrug resistance in cancer treatment: Database mining, molecular dynamics, and binding energy estimations. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AU" term="%22Abdeljawaad+KAA%22">Abdeljawaad KAA</searchLink>; 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.<br /><searchLink fieldCode="AU" term="%22Abdelrahman+AHM%22">Abdelrahman AHM</searchLink>; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, 61519, Egypt. Electronic address: a.abdelrahman@compchem.net.<br /><searchLink fieldCode="AU" term="%22Sidhom+PA%22">Sidhom PA</searchLink>; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tanta University, Tanta, 31527, Egypt. Electronic address: peter.ayoub@pharm.tanta.edu.eg.<br /><searchLink fieldCode="AU" term="%22Tallima+H%22">Tallima H</searchLink>; Department of Chemistry, The American University in Cairo, New Cairo, 11835, Egypt. Electronic address: htallima@aucegypt.edu.<br /><searchLink fieldCode="AU" term="%22Shoeib+T%22">Shoeib T</searchLink>; Department of Chemistry, The American University in Cairo, New Cairo, 11835, Egypt. Electronic address: t.shoeib@aucegypt.edu.<br /><searchLink fieldCode="AU" term="%22Mekhemer+GAH%22">Mekhemer GAH</searchLink>; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, 61519, Egypt. Electronic address: gmekhemer@mu.edu.eg.<br /><searchLink fieldCode="AU" term="%22Sayed+SRM%22">Sayed SRM</searchLink>; 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.<br /><searchLink fieldCode="AU" term="%22El-Tayeb+MA%22">El-Tayeb MA</searchLink>; 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.<br /><searchLink fieldCode="AU" term="%22Hegazy+MF%22">Hegazy MF</searchLink>; Department of Pharmaceutical Biology, Institute of Pharmaceutical and Biomedical Sciences, Johannes Gutenberg University, Staudinger Weg 5, Mainz, 55128, Germany. Electronic address: elamir77@yahoo.com.<br /><searchLink fieldCode="AU" term="%22Ibrahim+MAA%22">Ibrahim MAA</searchLink>; 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. – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%229716237%22">Journal of molecular graphics & modelling</searchLink> [J Mol Graph Model] 2025 Jun; Vol. 137, pp. 108997. <i>Date of Electronic Publication: </i>2025 Feb 26. – Name: TypePub Label: Publication Type Group: TypPub Data: Journal Article – Name: TitleSource Label: Journal Info Group: Src Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22Elsevier+Science%2C+Inc%22">Elsevier Science, Inc </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>9716237 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1873-4243 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2210933263%22">10933263 </searchLink><i>NLM ISO Abbreviation: </i>J Mol Graph Model <i>Subsets: </i>MEDLINE |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=mdl&AN=40043638 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.jmgm.2025.108997 Languages: – Code: eng Text: English PhysicalDescription: Pagination: StartPage: 108997 Titles: – TitleFull: Potential P-glycoprotein (P-gp) inhibitors from SuperDRUG2 database toward reversing multidrug resistance in cancer treatment: Database mining, molecular dynamics, and binding energy estimations. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Abdeljawaad KAA – PersonEntity: Name: NameFull: Abdelrahman AHM – PersonEntity: Name: NameFull: Sidhom PA – PersonEntity: Name: NameFull: Tallima H – PersonEntity: Name: NameFull: Shoeib T – PersonEntity: Name: NameFull: Mekhemer GAH – PersonEntity: Name: NameFull: Sayed SRM – PersonEntity: Name: NameFull: El-Tayeb MA – PersonEntity: Name: NameFull: Hegazy MF – PersonEntity: Name: NameFull: Ibrahim MAA IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 06 Text: 2025 Jun Type: published Y: 2025 Identifiers: – Type: issn-electronic Value: 1873-4243 Numbering: – Type: volume Value: 137 Titles: – TitleFull: Journal of molecular graphics & modelling Type: main |
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