LC-ESI-QTOF-MS/MS of Holoptelea integrifolia (Roxb.) Planch. leaves and In silico study of phenolic compounds' antiviral activity against the HSV1 virus

Abstract

of Holoptelea integrifolia (Roxb.) Planch. leaves and In silico study of phenolic compounds' antiviral activity against the HSV1 virus. Abstract: Holoptelea integrifolia (Roxb.) Planch. is a medicinal plant rich in phytochemicals that can be used to treat a number of ailments in humans and animals. In the current study, LC-ESI-QTOF-MS/MS technique was utilized for tentative identification of phenolic compounds in the ethyl-acetate extract of Holoptelea integrifolia (Roxb.) Planch. leaves. The 27 identified compounds were categorized as (15-flavonoids, 3-coumarins and 9-phenolic acids & aldehydes) beside 4 unidentified compounds. In silico study of anti-viral activity against Herpes simplex virus type-1(HSV-1) was performed to determine the possible binding modes of 27 compounds, which revealed docking scores ranging from (−3.551 to −9.385 kcal mol−1) comparable to that of Acyclovir and PNU-183792 with binding scores-6.476,-7.002 respectively kcal mol−1. Acacetin-7-O-rutinoside (Linarin) (1), Chlorogenic acid (2), Kaempferol-3-O-arabinoside (8), Kaempferol-3-O-Glucuronide (23), Quercetin 3-O-galactoside (Hyperoside) (18), and Diosmin (29) displayed the highest binding scores with proper fitting via hydrogen bonds with some of the important key residues Gln616, Gln 617, Gln 618, Tyr696, Phe718, Ser720, Tyr722, Leu721 Gly819, Asn 815, and Asp888, all of which are crucial to the appropriate functioning of the DNA polymerase as one of the important therapeutic targets.