Bioisosteric Design Identifies Inhibitors of Mycobacterium tuberculosis DNA Gyrase ATPase Activity
Year: 2023
Type: article
Authors: Bundit Kamsri, Bongkochawan Pakamwong, Paptawan Thongdee, Naruedon Phusi, Pharit Kamsri, Auradee Punkvang, Sombat Ketrat, Patchreenart Saparpakorn, Supa Hannongbua, Jidapa Sangswan, Khomson Suttisintong, Sanya Sureram, Prasat Kittakoop, Poonpilas Hongmanee, Pitak Santanirand, Jiraporn Leanpolchareanchai, Kirsty E. Goudar, James Spencer, Adrian J. Mulholland, Pornpan Pungpo
Institutions: Ratchathani University, Ubon Ratchathani University, Nakhon Phanom University, Vidyasirimedhi Institute of Science and Technology, Kasetsart University, National Science and Technology Development Agency, National Nanotechnology Center, Thailand Science Park, Chulabhorn Research Institute, Chulabhorn Graduate Institute, Chulabhorn Royal Academy, Ministry of Higher Education, Science, Research and Innovation, Mahidol University, Ramathibodi Hospital, University of Bristol
Language: English
Subfield: Drug Discovery
Domain: Life Sciences
Open Access status: closed
Funders: University of Bristol, National Electronics and Computer Technology Center, Royal Golden Jubilee (RGJ) Ph.D. Programme, Ministry of Higher Education, Science, Research and Innovation, Thailand, Thailand Science Research and Innovation, Engineering and Physical Sciences Research Council, Biotechnology and Biological Sciences Research Council, Thailand Graduate Institute of Science and Technology, Center of Excellence for Innovation in Chemistry
Awards: G1029219657, Computational tools for enzyme engineering: bridging the gap between enzymologists and expert simulation, BrisSynBio: Bristol Centre for Synthetic Biology, The UK High-End Computing Consortium for Biomolecular Simulation, Inquire: Software for real-time analysis of binding, Commercialisation of VR for biomolecular design, Predictive multiscale free energy simulations of hybrid transition metal catalysts, The UK High-End Computing Consortium for Biomolecular Simulation, G3816902840, G4661695995, CCP-BioSim: Biomolecular Simulation at the Life Sciences Interface, CCP-BioSim: Biomolecular simulation at the life sciences interface, G4799187780, Combined experimental and computational investigations of a nucleophilic displacement reaction with a hydride leaving group, Adaptive Multi-Resolution Massively-Multicore Hybrid Dynamics, Combined quantum mechanics/molecular mechanics (QM/MM) Monte Carlo free energy simulations: a feasibility study, Predicting drug-target binding kinetics through multiscale simulations, BEORHN: Bacterial Enzymatic Oxidation of Reactive Hydroxylamine in Nitrification via Combined Structural Biology and Molecular Simulation, Nicotinic Ligand Development to Target Smoking Cessation and Gain a Molecular Level Understanding of Partial Agonism, BristolBridge: Bridging the Gaps between the Engineering and Physical Sciences and Antimicrobial Resistance, Multiscale Ensemble Computing for Modelling Biological Catalysts, Computational biochemistry: predictive modelling for biology and medicine, G7910232707, G7959671718, G7970746855, The UK High-End Computing Consortium for Biomolecular Simulation
OpenAlex ID: W4366351809