In Silico Molecular Docking of Salvadora Persica Metabolites with Myocarditis Causative Coxsackie Virus B3 Capsid Proteins

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Infectious diseases caused by viruses, bacteria, and fungi have been a significant concern for human civilization since ancient times. The intracellular proliferative features of viruses set them apart from all other infectious agents. Over the past decade, more cases of RNA virus diseases have been reported than DNA viruses. Among all RNA viruses, myocarditis-causative Coxsackie virus B3 (CVB3) grabbed the attention of drug discovery scientists due to its unique infective ability of cardiomyocytes. Due to the steep rise in myocarditis incidents, the present study was designed to screen blood-brain barrier permeable efficient Salvadora persica metabolites that can block the entry of CVB3. In the current in-silico study, we adopted Swiss ADME, trRosetta, PROCHECK, Galaxy, PyRx, and Biovia Discovery Studio to screen potent binding metabolites towards VP1 and VP2 of CVB3. During Swiss ADME analysis, we screened forty Salvadora persica metabolites and found BBB permeable methoxybenzoic acid and umbellone. While conducting molecular interaction analysis, it was also noticed that methoxybenzoic acid showed a superior binding affinity of -4.8 towards VP1, and umbellulone exhibited a binding affinity of -5.8Kcal with VP2. Based on our studies, we inferred that BBB permeable methoxybenzoic acid and umbellone are the potential phytotherapeutics to be explored in-silico, in-vitro, and in-vivo data generation, essential for the management of myocarditis.