Quantum Chemistry Study on the Molecular Structure and Reactive Sites of Procyanidin B1 from Lotus Seedpod
Objective:To predict the molecular structure and reactive sites of procyanidin B1,and to provide an important reference for clarifying the mechanism of drug action of procyanidin B1 at the molecular level,developing artificial synthetic analogues of procyanidin B1 and broadening the utilization range of lotus resources.Methods:Based on the density functional theory of quantum chemistry,the stable structure of procyanidin B1 molecule was calculated by Gaussian 16 software.The molecular surface electrostatic potential,atomic charge,and frontline molecular orbital were calculated and analyzed by Multiwfn 3.8 software.Results:There is a minimum point of electrostatic potential near the phenolic hydroxyl O(21)atom of procyanidin B1 molecule,and a maximum point near the H(66)or H(52)atom.The phenolic hydroxyl O(39),O(40),and O(18)atoms have more negative charges.The phenolic hydroxyl H(52),H(66),and H(65)atoms have more positive charges and are LUMO orbitals.Conclusion:The procyanidin B1 molecule tends to attract from the phenolic hydroxyl O(21)atom to the phenolic hydroxyl H(66)or H(52)direction when forming a polymer by electrostatic attraction.The catechol structure of the benzene ring in the side chain of the procyanidin B1 molecule is a very active group in the procyanidin B1 molecule and is the main group involved in the reaction.
procyanidin B1density functional theorymolecular structurereactive active sites
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