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Molecular modeling of highly selective CDK1 Inhibitors based on pyrazolo-pyrimidines using 3D-QSAR, docking, and molecular dynamics simulations.

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Title: Molecular modeling of highly selective CDK1 Inhibitors based on pyrazolo-pyrimidines using 3D-QSAR, docking, and molecular dynamics simulations.
Authors: Tahir MA; Institute of Pharmaceutical Sciences, university of veterinary and Animal Sciences, Lahore, Pakistan.; Department of Pharmacy, Faculty of Pharmaceutical Sciences, Green International University, Lahore, Pakistan., Chohan TA; Institute of Pharmaceutical Sciences, university of veterinary and Animal Sciences, Lahore, Pakistan., Qayyum A; Department peadiatric medicine, Fatima memorial hospital, Lahore, Pakistan., Yahya Abdullah Alzahrani A; Department of Chemistry, Faculty of Science, King Khalid University, Abha, Kingdom of Saudi Arabia., R Alzahrani A; Department of Pharmacology and Toxicology, Faculty of Medicine, Umm Al-Qura University, Al-Abidiyah, Makkah, Saudi Arabia., Ur Rehman Z; Health Research Centre, Jazan University, Jazan, Saudi Arabia.; Department of Pharmaceutical Chemistry and Pharmacognosy, Faculty of Pharmacy, Jazan University, Jazan, Kingdom of Saudi Arabia., Khan A; Center For Health Research, Northern Border University, Arar, Saudi Arabia., Ashfaq K; Faculty of Pharmaceutical sciences, Lahore university of biological and Applied Sciences, Lahore, Pakistan.
Source: PloS one [PLoS One] 2026 Jun 22; Vol. 21 (6), pp. e0350566. Date of Electronic Publication: 2026 Jun 22 (Print Publication: 2026).
Publication Type: Journal Article
Journal Info: Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet ISSN: 1932-6203 (Electronic) Linking ISSN: 19326203 NLM ISO Abbreviation: PLoS One Subsets: MEDLINE
Database: MEDLINE Ultimate
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ISSN:1932-6203
DOI:10.1371/journal.pone.0350566