<i>In vitro</i> anti-inflammatory, <i>in silico</i> molecular docking and molecular dynamics simulation of oleanane-type triterpenes from aerial parts of <i>Mussaenda recurvata</i>
Mai Dinh Tri, Tan Phat Nguyen, Phan Nhat Minh, Mai Thanh Chi, Bui Xuan Hao, Tran Nguyen Minh An, Mahboob Alam, Nguyen Van Kieu, Văn Sơn Đặng, Trần Thị Ngọc, Thuc‐Huy Duong
Abstract
values of 55.63 ± 2.52 and 60.08 ± 3.17 μM, respectively. Molecular docking model dedicated to compound 3 or pose 420, which is the best candidate among docking poses of compounds 1-4 interacted well with the crystal structure of enzyme 4WCU: PDB. The best ligand molecule, pose 420 in terms of binding energy obtained from docking studies on molecular dynamics (MD) simulations for 100 ns exhibited non-bonding interactions with the protein and remained stable inside the active site.
Topics & Concepts
ChemistryDocking (animal)StereochemistryTerpeneOleananeProtein Data Bank (RCSB PDB)Homology modelingTriterpeneActive siteProtein Data BankEnzymeBiochemistryProtein structureAlternative medicineNursingMedicinePathologyNatural product bioactivities and synthesisPhytochemistry and Biological ActivitiesBioactive Compounds and Antitumor Agents