Gaussian field-based 3D-QSAR and molecular simulation studies to design potent pyrimidine–sulfonamide hybrids as selective BRAFV600E inhibitors

Author:

Singh Ankit Kumar1ORCID,Novak Jurica234,Kumar Adarsh1,Singh Harshwardhan1,Thareja Suresh1,Pathak Prateek5,Grishina Maria5,Verma Amita6,Yadav Jagat Pal67,Khalilullah Habibullah8,Pathania Vikas9,Nandanwar Hemraj9,Jaremko Mariusz10ORCID,Emwas Abdul-Hamid11,Kumar Pradeep1ORCID

Affiliation:

1. Department of Pharmaceutical Sciences and Natural Products, Central University of Punjab, Ghudda, Bathinda, 151401, India

2. Department of Biotechnology, University of Rijeka, Rijeka, 51000, Croatia

3. Center for Artificial Intelligence and Cybersecurity, University of Rijeka, Rijeka, 51000, Croatia

4. Scientific and Educational Center ‘Biomedical Technologies’ School of Medical Biology, South Ural State University, Chelyabinsk, RU-454080, Russia

5. Laboratory of Computational Modeling of Drugs, Higher Medical and Biological School, South Ural State University, Chelyabinsk, 454008, Russia

6. Department of Pharmaceutical Sciences, Bioorganic and Medicinal Chemistry Research Laboratory, Sam Higginbottom University of Agriculture, Technology and Sciences, Prayagraj, 211007, India

7. Department of Pharmacology, Kamla Nehru Institute of Management and Technology, Faridipur, Sultanpur, 228118, India

8. Department of Pharmaceutical Chemistry and Pharmacognosy, Unaizah College of Pharmacy, Qassim University, Unayzah, 51911, Saudi Arabia

9. Clinical Microbiology & Bioactive Screening Laboratory, Council of Scientifc & Industrial Research -Institute of Microbial Technology, Sector-39A, Chandigarh, 160036, India

10. Smart-Health Initiative (SHI) and Red Sea Research Center (RSRC), Division of Biological and Environmental Sciences and Engineering (BESE), King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia

11. Core Labs, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia

Abstract

Design of pyrimidine–sulfonamide hybrids as selective BRAFV600E inhibitors using 3D-QSAR, molecular docking and MD simulations.

Funder

King Abdullah University of Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

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