Title: Homeopathic Medicines in the Management of Infection and Inflammation: Pharmacoinformatic Analysis
Several druggable targets have been explored in order to discover new drugs or repurpose the already available drugs for the treatment of infection and inflammation. A new drug target COX-2(cyclooxygenase-2) mediates inflammation by releasing histamine and prostaglandin-2, and therefore inhibition of proteins involved in the elaboration of inflammatory molecules or their receptors might be the fantastic way to treat inflammation. Pathogenic infection is one of the causes of inflammation, and therefore, bacterial or viral proteins might be targeted for the development of new effective drugs to treat and prevent infection. Herein, a number of proteins associated with inflammation (COX-2 and histamine H1 receptor; HH1R) and infection (Salmonella typhi gyrase-A) have been targeted, and used as the receptors in molecular docking with some homeopathic medicines: alkaloid C, from Gelsemium sempervirens (GLS), Andrographis paniculata (Andrographis extract; ANP), melandrin (MLD) and plicatic acid (Thuja plicata extract; TPE). AutoDock Vina tools inbuilt in UCSF-Chimera was used for molecular docking of prepared ligands (ANP, GLS, MLD and TPE) against the proteins: Salmonella typhi gyrase-A, COX-2 and HH1R. The binding energies for ANP, GLS, MLD and TPE ranged from -9.4 kcal/mol to -7.0 kcal/mol against COX-2, -7.3 kcal/mol to -6.8 kcal/mol against HH1R, and -8.1 kcal/mol to -7.3 kcal/mol against Salmonella typhi gyrase-A. The pharmacological properties, predicted for the ligands, through pkCSM and SwissADME webservers revealed that such smaller molecules obeyed Lipinski’s rule of five (RO5) and displayed bioavailability score 0.11 – 0.56. The current findings recommend the usefulness of the homeopathic drugs in the management of inflammation, and prevention as well as treatment of pathogenic infection.
Dr. Shyamapada Mandal is Professor and Head of the Department of Zoology, and Dean(Science), University of Gour Banga, India. He is interested on infectious diseases, probiotics, and genomics and bioinformatics research. He did pre-PhD, PhD, and post-PhD research under the guidance of Professor Nishith Kumar Pal at Calcutta School of Tropical Medicine, India. He has published 118 articles with eight book chapters. He is life member of IAMM and IASR, India, and fellow member of SASS, India. Eight national academic and research awards have been conferred to him. He has guided 52 post graduate students; supervised three MPhil and three PhD students, and supervising 7 PhD and one MPhil students. Professor Mandal is among the world’s top 2% scientists as per the survey of the Stanford University, published in PLOS(Public Library of Science) Biology (October, 2020). He is featured in the top 2% world scientists list for second consecutive time as published by the Stanford University-Elsevier BV (October, 2021).