دورية أكاديمية
أعرض في EDS

In-silico studies of 2-aminothiazole derivatives as anticancer agents by QSAR, molecular docking, MD simulation and MM-GBSA approaches.

التفاصيل البيبلوغرافية
العنوان: In-silico studies of 2-aminothiazole derivatives as anticancer agents by QSAR, molecular docking, MD simulation and MM-GBSA approaches.
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 LOO ) = 0.7965, coefficient of determination (R 2 ) = 0.8436, (R 2 ext) = 0.6308, cross validation leave many out (Q2 LMO ) = 0.7656, Concordance Correlation Coefficient (CCC CV  = 0.8875), CCC tr  = 0.9151, and CCC ext  = 0.0.7241. The descriptors integral to generated QSAR model include Moreau-Broto autocorrelation, which represents the spatial autocorrelation of a property along the molecular graph's topological structure (ATSC1i), Moran autocorrelation at lag 8, which is weighted by charges (MATS8c) and RPSA representing the total molecular surface area. It was noted that these descriptors significantly influence Hec1/Nek2 inhibitory activity of 2-aminothiazoles derivatives. New lead molecules were designed and predicted for their Hec1/Nek2 inhibitory activity based on the developed three descriptor model. Further, the ADMET and Molecular docking studies were carried out for these designed molecules. The three molecules were selected based on their docking score and further subjected for MD simulation studies. Post-MD MM-GBSA analysis were also performed to predicted the free binding energies of molecules. The study helped us to understand the key interactions between 2-aminothiazoles derivatives and Hec1/Nek2 protein that may be necessary to develop new lead molecules against cancer.Communicated by Ramaswamy H. Sarma.
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
الوصف
تدمد:1538-0254
DOI:10.1080/07391102.2023.2262594