Plant‐Based Mycetoma Inhibitors Targeting the 50S Ribosomal Protein of Nocardia brasiliensis : In Silico Approach

Plant‐Based Mycetoma Inhibitors Targeting the 50S Ribosomal Protein of Nocardia brasiliensis : In Silico Approach Sandra Jose Department of Bioengineering School of Engineering Vels Institute of Science Technology and Advanced Studies Chennai 600117 India Manjunathan Jagadeesan Department of Biotechnology School of Life Sciences Vels Institute of Science Technology and Advanced Studies Chennai 600117 India Meenambiga Setti Sudharsan Department of Bioengineering School of Engineering Vels Institute of Science Technology and Advanced Studies Chennai 600117 India Pasiyappazham Ramasamy Department of Prosthodontics and Implantology Saveetha Dental College & Hospitals Saveetha Institute of Medical and Technical Sciences Saveetha University Chennai 600077 India Polymer Research Laboratory (PR Lab) Centre for Marine Research and Conservation Saveetha Dental College & Hospitals Saveetha Institute of Medical and Technical Sciences Saveetha University Chennai 600077 India Shyamala Gowri Department of Botany Pachaiyappas College Chennai 600030 India Muthu Thiruvengadam Department of Applied Bioscience College of Life and Environmental Science Konkuk University Seoul 05029 Republic of Korea https://orcid.org/0000-0003-0986-5484 Sowmya Hari Department of Bioengineering School of Engineering Vels Institute of Science Technology and Advanced Studies Chennai 600117 India Baskar Venkidasamy Department of Oral & Maxillofacial Surgery Saveetha Dental College and Hospitals Saveetha Institute of Medical and Technical Sciences Saveetha University Chennai 600077 India Abstract

Mycetoma is a subcutaneous, potentially serious, and devastating chronic disease caused by aerobic actinomycetes (actinomycetoma) or fungi (eumycetoma). Nocardia species causes pulmonary, cutaneous, and subcutaneous human diseases, especially mycetoma, and the most commonly isolated species include Nocardia brasiliensis . Drug development to combat this illness is still in progress, although it is highly neglected, and most importantly, no vaccination is available for the disease. We used an in silico approach to screen a library of 1034 phytocompounds to obtain the most potent compound for the treatment of mycetoma. Parviflorone F is known for its antimalarial activity and enhanced protein stability upon binding, indicating efficient inhibition of the protein. The positional fluctuations of parviflorone F located inside the binding site were explored and the effect of binding on the dynamic stability of the protein was assessed. This study explored drug‐like phytocompounds with good inhibitory effects against the 50S ribosomal unit of N. brasiliensis , indicating that they can be used for the treatment of mycetoma after confirmation in in vitro and in vivo studies.
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