In-silico Prediction of Maximum Binding Affinity of Disease-Modifying Antirheumatic Drugs with Homo sapiens Acrosomal Protein SP-10
Abstract
The increasing population has prompted scientists to explore novel technologies to manage health concerns. Multidrug therapies occupy a prominent position in disease management. Among all the pharmaceuticals, Disease-Modifying Anti-Rheumatic Drugs (DMARDs) captivated global researchers to accomplish the needs of Rheumatoid Arthritis (RA) management. Researchers have documented side effects associated with medications in addition to the therapeutic effects. The issue of infertility is one of the most concerning side effects of the drug. The purpose of this research was to determine the in-silico interaction potential of DMARDs such as Hydroxychloroquine, Leflunomide, Methotrexate, Tofacitinib, Baricitinib, and Upadacitinib with the Homo sapiens acrosomal protein SP-10. The SP-10 protein encoded by the ACRV1 gene is speculated to play an essential role in the binding of egg to sperm during fertilization. A maximum binding affinity of -5.1 kcal/mol was observed for Methotrexate among all drugs that interacted with SP-10 protein structure. The obtained in-silico interaction analysis data can be used for the generation of in-vitro and in-vivo assessment data, which are essential for dealing with fertility-related concerns.
