Larvicidal and Dengue Virus Inhibitory Potential of Terpenoids from Bryophyllum Pinnatum: An in-Silico Study

Abstract

Aim: Bryophyllum pinnatum is a medicinal plant used in the treatment of malaria and viral infection. This study investigates the larvicidal and dengue virus inhibitory potential of B. pinnatum phytoconstituents through computational approaches. Methodology: A library of terpenoids from B. pinnatum was constructed. Molecular docking was performed against Aedes aegypti, dengue NS5 polymerase and NS2B/NS3 protease followed by 150 ns molecular dynamics simulation. Results: 24-ethyl-desmosterol (-10.6 kcal/mol) and clerosterol (-10.5 kcal/mol) were identified as hit molecule against Aedes aegypti, taraxasterol (-9.7 kcal/mol) and bryophynol (-9.6 kcal/mol), and 25-Methylstigmast-24(28)-enol (-8.9 kcal/mol) and clerosterol (-8.9 kcal/mol). The 150 ns simulation of the complexes showed that the chemical compounds are considerably stable. The binding affinity and interactions established by the 24-ethyl-desmosterol and clerosterol agaist Aedes aegypti, taraxasterol and bryophynol against NS5 polymerase, and 25-Methylstigmast-24(28)-enol and clerosterol against NS2B/NS3 protease showed that the chemical constituent possesses promising therapeutic efficacy against the spread of dengue virus. Conclusion: The terpenoids from Bryophyllum pinnatum possesses larvicidal and dengue virus inhibitory potential.