LC-ESI-QTOF-MS/MS of Holoptelea integrifolia (Roxb.) Planch. leaves and In silico study of phenolic compounds' antiviral activity against the HSV1 virus
Mahrous, F., Mohammed, H., Sabour, R., ismail, L. (2021). LC-ESI-QTOF-MS/MS of Holoptelea integrifolia (Roxb.) Planch. leaves and In silico study of phenolic compounds' antiviral activity against the HSV1 virus. EKB Journal Management System, 1(3), 91-101. doi: 10.21608/aijpms.2021.206682
Fatma Sayed Mohamed Mahrous; Hala Mohammed; Rehab Sabour; Lotfy diab ismail. "LC-ESI-QTOF-MS/MS of Holoptelea integrifolia (Roxb.) Planch. leaves and In silico study of phenolic compounds' antiviral activity against the HSV1 virus". EKB Journal Management System, 1, 3, 2021, 91-101. doi: 10.21608/aijpms.2021.206682
Mahrous, F., Mohammed, H., Sabour, R., ismail, L. (2021). 'LC-ESI-QTOF-MS/MS of Holoptelea integrifolia (Roxb.) Planch. leaves and In silico study of phenolic compounds' antiviral activity against the HSV1 virus', EKB Journal Management System, 1(3), pp. 91-101. doi: 10.21608/aijpms.2021.206682
Mahrous, F., Mohammed, H., Sabour, R., ismail, L. LC-ESI-QTOF-MS/MS of Holoptelea integrifolia (Roxb.) Planch. leaves and In silico study of phenolic compounds' antiviral activity against the HSV1 virus. EKB Journal Management System, 2021; 1(3): 91-101. doi: 10.21608/aijpms.2021.206682

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

Azhar International Journal of Pharmaceutical and Medical Sciences
Article 9, Volume 1, Issue 3, November 2021, Page 91-101  XML PDF (1.96 MB)
Document Type: Original research articles
DOI: 10.21608/aijpms.2021.206682
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Authors
Fatma Sayed Mohamed Mahrous email 1; Hala Mohammedorcid 1; Rehab Sabourorcid 2; Lotfy diab ismail3
1Department of Pharmacognosy, Faculty of Pharmacy (Girls), Al-Azhar University, Cairo, Egypt
2Department of Medicinal Pharmaceutical Chemistry and Drug Design, Faculty of Pharmacy (Girls), Al-Azhar University, Cairo, Egypt
3Department of Pharmacognosy, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo, Egypt
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.
Keywords
Holoptelea integrifolia; HSV1; docking; acyclovir; LC; phenolic compounds; DNA polymerase & antiviral
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