Computational Investigation of Isoquinoline Alkaloid from the Stems of Tinospora Cordifolia against Polycystic Ovarian Syndrome

Polycystic Ovarian Syndrome (PCOS)is a global, substantial, metabolic, and endocrine health concern affecting one in every five women of progenitive aged (reproductive) women. Despite the fact that systematic screening and early diagnosis have improved the conception rate in recent decades, infertility still claims ~4%-20% of reproductive-aged women across the globe. In contemporary drug development, in-silico techniques are predominantly employed to investigate interactions between drugs and receptors, as well as quantum chemical properties. A computational approach was used in the current study to conform the quantum chemical properties, Density-functional theory (DFT) analysis, ADMET drug-likeness of the Isoquinoline, alkaloid [Berberine (BER), Palmatine (PAL), Jatrorrhizine (JAT), &Magnoflorine (MAG)], isolated from Tinospora cordifolia stem, and the four receptors were selected from PDB database. Methods: Docking studies were carried out withHuman Androgen Receptor( 1E3G) ,Insulin receptor (3EKK) , Estrogen Receptor beta (1U3S) ,and Human steroidogenic cytochromeP450 17A1 (6WR0) by using AutoDockVina with a pliable ligand docking approach. ADMET prediction and toxicological predictions were performed using SwissADME. DFT analysis was used to predict the optimized structures and molecular electrostatic potential surfaces of the isolated compounds, GROMACS for Molecular Dynamic (MD) Simulation Studies. Results: and Discussion BER and PALshown better docking scores against the 1E3G human androgen receptor.The absorption of molecules through the skin was measured in cm/s by the skin permeability value (Kp). Higher negative values of MAG (-6.44), JAT (-5.9), PAL (-5.79), and BER (-5.78) resulted in lower skin permeation (log Kp, cm/s). CYP17A1 has a remarkable binding affinity for all four Isoquinoline alkaloids [BER (-5.46), JAT (-5.26), MAG (-6.13), and PAL (-6.01). Isoquinoline alkaloids (BER& PAL) have potential roles against various diseases, and in specific PCOS, scientific evaluation has been put forth based on virtual screening.