Integrated machine learning and physics-based methods assisted de novo design of Fatty Acyl-CoA synthase inhibitors.

Journal: Expert opinion on drug discovery
PMID: 39587794

Abstract

BACKGROUND: Tuberculosis is an infectious disease that has become endemic worldwide. The causative bacteria (Mtb) is targeted via several exciting drug targets. One newly discovered target is the Fatty Acyl-CoA synthase, which plays a significant role in activating the long-chain fatty acids.

Authors

  • Atul Pawar
    SilicoScientia Private Limited, Bengaluru, India.
  • Hemchandra Deka
    SilicoScientia Private Limited, Nagananda Commercial Complex, No. 07/3, 15/1, 18th Main Road, Jayanagar 9th Block, Bengaluru 560041, India.
  • Monishka Battula
    SilicoScientia Private Limited, Bengaluru, India.
  • Hossam M Aljawdah
    Department of Zoology, College of Science, King Saud University, Riyadh, Saudi Arabia.
  • Preeti Chunarkar Patil
    Department of Bioinformatics, Rajiv Gandhi Institute of IT and Biotechnology, Bharati Vidyapeeth Deemed to be University, Pune, India.
  • Rupesh Chikhale
    Department of Pharmaceutical and Biological Chemistry, School of Pharmacy, University College London, London, UK.

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