Scrutinizing Caesalpinia bonducella phytoactive compounds as potent regulators targeting proteins of drug instigated apoptotic and inflammatory pathways: An in-silico approach

Abstract

Drug-instigated toxicity is a leading source of organ injury due to apoptosis and inflammation. It is still a serious issue that demands the development of successful drugs to treat and prevent such organ damage. Herbal remedies are effective in the treatment of organ toxicity. Thus, the objective of this current study emphasizes scrutinizing interactions between phytoactive compounds of Caesalpinia bonducella seeds and targeted proteins of the apoptosis and inflammatory pathway. The SwitssADME online server was used to screen the pharmacokinetics and molecular properties of phytoactive compounds from Caesalpinia bonducella seeds. The PASS program was employed to assess phytoactive compounds' anti-apoptosis and anti-inflammatory activity. Using AutoDock Vina software, the ligands were docked onto targeted apoptotic and inflammatory proteins. The protein-ligand interaction was analyzed and visualized using Discovery studio software. The two most efficient regulators were glyceryl monostearate and 2-Palmitoylglycerol which interacted strongly with the binding sites of all the targeted proteins of apoptosis and inflammatory pathways. Glyceryl monostearate and 2-Palmitoylglycerol could be potential regulators for mitigating the inflammation and apoptosis instigated by therapeutical drug toxicity. They have the potency to be used as anti-apoptotic and anti-inflammatory agents and are intriguing research candidates for further research.