Larvicidal and Dengue Virus Inhibitory Potential of Terpenoids from Bryophyllum Pinnatum: An in-Silico Study
Funmilayo G. Famuyiwa
Department of Pharmacognosy, Faculty of Pharmacy, Obafemi Awolowo University, Ile-Ife, Nigeria.
Ayobami J. Olusola
Department of Pharmacology, Faculty of Pharmacy, Federal University, Oye-Ekiti, Nigeria.
Jeremiah P. Ugwo
Department of Chemistry, School of Science, Federal College of Education, Okene, Nigeria.
Susan B. Akinyuwa
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Obafemi Awolowo University, Ile-Ife, Nigeria.
Glory M. Arowojolu
Department of Chemistry, Faculty of Science, Obafemi Awolowo University, Ile-Ife, Nigeria.
Ayomide B. Alimi
Department of Chemistry, Faculty of Science, Obafemi Awolowo University, Ile-Ife, Nigeria.
Moses O. Akinjiyan
Department of Medical Biochemistry, School of Basic Medical Sciences, The Federal University of Technology, Akure, Nigeria and Teady Bioscience Research Laboratory, Akure, Ondo State, Nigeria.
Adesewa P. Bolaji
Department of Chemistry, Faculty of Science, Obafemi Awolowo University, Ile-Ife, Nigeria.
Oluwapelumi E. Ekundayo
Department of Chemistry, Faculty of Science, Obafemi Awolowo University, Ile-Ife, Nigeria.
Catherine O. Ajibola
Department of Industrial Chemistry, Faculty of Sciences, University of Ilesa, Ilesa, Nigeria.
Kolade O. Faloye *
Department of Pharmacognosy, Faculty of Pharmacy, Obafemi Awolowo University, Ile-Ife, Nigeria.
*Author to whom correspondence should be addressed.
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.
Keywords: Bryophyllum pinnatum, dengue virus, aedes aegypti, molecular docking, molecular dynamics simulation