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Pyronaridine as a Bromodomain-Containing Protein 4-N-Terminal Bromodomain (BRD4-BD1) Inhibitor: In Silico Database Mining, Molecular Docking, and Molecular Dynamics Simulation.
Molecules. 2023 Jul 28;28(15):5713. doi: 10.3390/molecules28155713.
Molecules. 2023.
PMID: 37570684
Free PMC article.
SuperNatural inhibitors to reverse multidrug resistance emerged by ABCB1 transporter: Database mining, lipid-mediated molecular dynamics, and pharmacokinetics study.
Ibrahim MAA, Abdeljawaad KAA, Abdelrahman AHM, Abdelhamid MMH, Naeem MA, Mekhemer GAH, Sidhom PA, Sayed SRM, Paré PW, Hegazy MF.
Ibrahim MAA, et al. Among authors: abdelhamid mmh.
PLoS One. 2023 Jul 26;18(7):e0288919. doi: 10.1371/journal.pone.0288919. eCollection 2023.
PLoS One. 2023.
PMID: 37494356
Free PMC article.
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In silico prediction of potential inhibitors for SARS-CoV-2 Omicron variant using molecular docking and dynamics simulation-based drug repurposing.
Mohamed EAR, Abdel-Rahman IM, Zaki MEA, Al-Khdhairawi A, Abdelhamid MM, Alqaisi AM, Rahim LBA, Abu-Hussein B, El-Sheikh AAK, Abdelwahab SF, Hassan HA.
Mohamed EAR, et al.
J Mol Model. 2023 Feb 20;29(3):70. doi: 10.1007/s00894-023-05457-z.
J Mol Model. 2023.
PMID: 36808314
Free PMC article.
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Targeting Natural Plant Metabolites for Hunting SARS-CoV-2 Omicron BA.1 Variant Inhibitors: Extraction, Molecular Docking, Molecular Dynamics, and Physicochemical Properties Study.
Hassan HA, Hassan AR, Mohamed EAR, Al-Khdhairawi A, Taha HE, El-Tantawy HM, Abdel-Rahman IAM, Raslan AE, Allemailem KS, Almatroudi A, Alrumaihi F, Alshiekheid MA, Rehman HM, Abdelhamid MM, Abdel-Rahman IM, Allam AE.
Hassan HA, et al.
Curr Issues Mol Biol. 2022 Oct 19;44(10):5028-5047. doi: 10.3390/cimb44100342.
Curr Issues Mol Biol. 2022.
PMID: 36286057
Free PMC article.
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Exploring the therapeutic potential of galidesivir analogs against Zaire ebolavirus protein 24 (V24): database screening, molecular docking, drug-relevant property evaluation and molecular dynamics simulations.
Hassan HA, Abdelwahab SF, Al-Khdhairawi A, Al Zrkani MK, Rehman HM, Abdel-Rahman IM, El-Sheikh AAK, Abdelhamid MM.
Hassan HA, et al.
J Biomol Struct Dyn. 2023 Jul 21:1-11. doi: 10.1080/07391102.2023.2236720. Online ahead of print.
J Biomol Struct Dyn. 2023.
PMID: 37477257
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Unraveling effective extracellular signal-regulated kinase 2 inhibitors: a de novo drug design strategy enhanced by in-depth in silico analyses.
Hassan HA, Muhammed SS, Al-Khdhairawi A, Abdelwahab SF, Abdel-Rahman IM, Abdelhamid MM.
Hassan HA, et al.
J Biomol Struct Dyn. 2023 Aug 16:1-11. doi: 10.1080/07391102.2023.2246563. Online ahead of print.
J Biomol Struct Dyn. 2023.
PMID: 37584104
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