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. |
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| 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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| Header | DbId: mdl DbLabel: MEDLINE Ultimate An: 42329991 AccessLevel: 2 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Molecular modeling of highly selective CDK1 Inhibitors based on pyrazolo-pyrimidines using 3D-QSAR, docking, and molecular dynamics simulations. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AU" term="%22Tahir+MA%22">Tahir MA</searchLink>; Institute of Pharmaceutical Sciences, university of veterinary and Animal Sciences, Lahore, Pakistan.; Department of Pharmacy, Faculty of Pharmaceutical Sciences, Green International University, Lahore, Pakistan.<br /><searchLink fieldCode="AU" term="%22Chohan+TA%22">Chohan TA</searchLink>; Institute of Pharmaceutical Sciences, university of veterinary and Animal Sciences, Lahore, Pakistan.<br /><searchLink fieldCode="AU" term="%22Qayyum+A%22">Qayyum A</searchLink>; Department peadiatric medicine, Fatima memorial hospital, Lahore, Pakistan.<br /><searchLink fieldCode="AU" term="%22Yahya+Abdullah+Alzahrani+A%22">Yahya Abdullah Alzahrani A</searchLink>; Department of Chemistry, Faculty of Science, King Khalid University, Abha, Kingdom of Saudi Arabia.<br /><searchLink fieldCode="AU" term="%22R+Alzahrani+A%22">R Alzahrani A</searchLink>; Department of Pharmacology and Toxicology, Faculty of Medicine, Umm Al-Qura University, Al-Abidiyah, Makkah, Saudi Arabia.<br /><searchLink fieldCode="AU" term="%22Ur+Rehman+Z%22">Ur Rehman Z</searchLink>; Health Research Centre, Jazan University, Jazan, Saudi Arabia.; Department of Pharmaceutical Chemistry and Pharmacognosy, Faculty of Pharmacy, Jazan University, Jazan, Kingdom of Saudi Arabia.<br /><searchLink fieldCode="AU" term="%22Khan+A%22">Khan A</searchLink>; Center For Health Research, Northern Border University, Arar, Saudi Arabia.<br /><searchLink fieldCode="AU" term="%22Ashfaq+K%22">Ashfaq K</searchLink>; Faculty of Pharmaceutical sciences, Lahore university of biological and Applied Sciences, Lahore, Pakistan. – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22101285081%22">PloS one</searchLink> [PLoS One] 2026 Jun 22; Vol. 21 (6), pp. e0350566. <i>Date of Electronic Publication: </i>2026 Jun 22 (<i>Print Publication: </i>2026). – 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="%22Public+Library+of+Science%22">Public Library of Science </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>101285081 <i>Publication Model: </i>eCollection <i>Cited Medium: </i>Internet <i>ISSN: </i>1932-6203 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2219326203%22">19326203 </searchLink><i>NLM ISO Abbreviation: </i>PLoS One <i>Subsets: </i>MEDLINE |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=mdl&AN=42329991 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1371/journal.pone.0350566 Languages: – Code: eng Text: English PhysicalDescription: Pagination: StartPage: e0350566 Titles: – TitleFull: Molecular modeling of highly selective CDK1 Inhibitors based on pyrazolo-pyrimidines using 3D-QSAR, docking, and molecular dynamics simulations. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Tahir MA – PersonEntity: Name: NameFull: Chohan TA – PersonEntity: Name: NameFull: Qayyum A – PersonEntity: Name: NameFull: Yahya Abdullah Alzahrani A – PersonEntity: Name: NameFull: R Alzahrani A – PersonEntity: Name: NameFull: Ur Rehman Z – PersonEntity: Name: NameFull: Khan A – PersonEntity: Name: NameFull: Ashfaq K IsPartOfRelationships: – BibEntity: Dates: – D: 22 M: 06 Text: 2026 Jun 22 Type: published Y: 2026 Identifiers: – Type: issn-electronic Value: 1932-6203 Numbering: – Type: volume Value: 21 – Type: issue Value: 6 Titles: – TitleFull: PloS one Type: main |
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