Screening of Bioactive Compounds and Potential Drug Targets for Cirrhosis Associated Cardiac Hypertrophy

Background and Objective: Cardiovascular diseases (CVDs) are the leading cause of mortality worldwide, claiming the lives of an estimated 17.9 million people per year. Synthetic medicines are prone to toxicity and long-term side effects. Herbal medicine, on the other hand, is typically directed towards assisting the body’s natural healing process and can decrease toxicity and increase therapeutic benefits. The objective of study is to quantitatively analyze the bioactive compounds of Solanum album and Solanum nigrum and in silico analysis to identify the protection pathway of cardiac tissues against cirrhosis-related cardiac hypertrophy using selected herbal compounds. Materials and Methods: Crude extracts were prepared with methanol, ethanol, hexane and chloroform solvents by extraction technique (Maceration method). Phytochemical analysis was carried out with a confirmatory test through TLC for terpenoids, alkaloids, flavonoids, phenols and tannins. Plant extracts of Solanum album and Solanum nigrum are characterized by UV-Vis Spectrophotometer (UV) and Fourier-Transform Infrared Spectroscopy (FTIR). In silico molecular docking with RCSB Protein Data Bank is used to get the three-dimensional structures of AGTR1 (PDB101) and PLC (PDB101). Ligand selection is done with the help of Pub Chem Target and ligand optimization is done by Drug Discovery Studio version 21.1.0 software and PYMOL 4.6.0 used for molecular docking analysis. Results: In vitro studies revealed that methanolic and ethanolic extracts of Solanum nigrum and Solanum album are rich sources of active secondary metabolites. Percentage inhibition against standard (ascorbic acid) showed that herbal extracts have excellent radical scavenging activity. The FTIR spectra of Solanum nigrum and Solanum album extracts showed peaks at 3323 and 3685 cm‾¹ due to stretching of OH group. The IC₅₀ value of 81.746 µg/mL for Solanum nigrum and 74.048 µg/mL for Solanum album is reported. In silico studies highlights that Quercetin has binding energies of -8.4 kcal/mol compared to Angiotensin II (-7.5 kcal/mol) and Phosphatidylinositol 4,5 bisphosphate (-7.3 kcal/mol) with strong molecular binding action mechanism as compared to the conventional drugs. Conclusion: The plant extracts and their components have shown excellent antioxidant activities, in silico results of the study need in vivo pharmacological experiments for further verification to significantly improve the efficiency of compounds under study.