دورية أكاديمية
In-silico studies of 2-aminothiazole derivatives as anticancer agents by QSAR, molecular docking, MD simulation and MM-GBSA approaches.
العنوان: | In-silico studies of 2-aminothiazole derivatives as anticancer agents by QSAR, molecular docking, MD simulation and MM-GBSA approaches. |
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المؤلفون: | Chitre TS; Department of Pharmaceutical Chemistry, AISSMS College of Pharmacy, Pune, Maharashtra, India., Hirode PV; Department of Pharmaceutical Chemistry, AISSMS College of Pharmacy, Pune, Maharashtra, India., Lokwani DK; Rajarshi Shahu College of Pharmacy, Buldhana, Maharashtra, India., Bhatambrekar AL; Department of Pharmaceutical Chemistry, AISSMS College of Pharmacy, Pune, Maharashtra, India., Hajare SG; Department of Pharmaceutical Chemistry, AISSMS College of Pharmacy, Pune, Maharashtra, India., Thorat SB; Department of Pharmaceutical Chemistry, AISSMS College of Pharmacy, Pune, Maharashtra, India., Priya D; Department of Pharmaceutical Chemistry, SRM College of Pharmacy, SRMIST, Kattankulathur, Tamilnadu, India., Pradhan KB; Department of Pharmaceutical Chemistry, AISSMS College of Pharmacy, Pune, Maharashtra, India., Asgaonkar KD; Department of Pharmaceutical Chemistry, AISSMS College of Pharmacy, Pune, Maharashtra, India., Jain SP; Rajarshi Shahu College of Pharmacy, Buldhana, Maharashtra, India. |
المصدر: | Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Oct 09, pp. 1-19. Date of Electronic Publication: 2023 Oct 09. |
Publication Model: | Ahead of Print |
نوع المنشور: | Journal Article |
اللغة: | English |
بيانات الدورية: | Publisher: Taylor & Francis Country of Publication: England NLM ID: 8404176 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1538-0254 (Electronic) Linking ISSN: 07391102 NLM ISO Abbreviation: J Biomol Struct Dyn Subsets: MEDLINE |
أسماء مطبوعة: | Publication: June 2012- : Oxon, UK : Taylor & Francis Original Publication: Guilderland, NY : Adenine Press, [c1983- |
مستخلص: | Targeting Hec1/Nek2 is considered as crucial target for cancer treatment due to its significant role in cell proliferation. In pursuit of this, a series of twenty-five 2-aminothiazoles derivatives, along with their Hec1/Nek2 inhibitory activities were subjected to QSAR studies utilizing QSARINS software. The significant three descriptor QSAR model was generated, showing noteworthy statistical parameters: a correlation coefficient of cross validation leave one out (Q 2 |
فهرسة مساهمة: | Keywords: ADMET; Cancer; MD simulation; MM-GBSA; QSAR; molecular docking |
تواريخ الأحداث: | Date Created: 20231009 Latest Revision: 20231009 |
رمز التحديث: | 20231009 |
DOI: | 10.1080/07391102.2023.2262594 |
PMID: | 37811574 |
قاعدة البيانات: | MEDLINE |
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