AUTHOR=Youssef Fadia S. , Altyar Ahmed E. , Omar Abdelsattar M. , Ashour Mohamed L. 

TITLE=Phytoconstituents, In Vitro Anti-Infective Activity of Buddleja indica Lam., and In Silico Evaluation of its SARS-CoV-2 Inhibitory Potential

JOURNAL=Frontiers in Pharmacology

VOLUME=Volume 12 - 2021

YEAR=2021

URL=https://www.frontiersin.org/journals/pharmacology/articles/10.3389/fphar.2021.619373

DOI=10.3389/fphar.2021.619373

ISSN=1663-9812

ABSTRACT=Phytochemical investigation of Buddleja indica Lam. leaves methanol extract (BIT) resulted in the isolation of six known compounds for the first time from the plant namely; p-hydroxy benzoic acid (1), caffeic acid (2), quercetin 3-O-β-D glucoside-7-O-α-L-rhamnoside (3), kaempferol 3-O-β-D glucoside-7-O-α-L-rhamnoside (4), quercetin 7-O- β-D glucoside (5) and kaempferol (6). BIT extract showed a potent antibacterial activity with MIC values ranging between 0.48 – 1.95 µg/mL with Bacillus subtilis was the most susceptible to BIT effect. It showed a notable anti-mycobacterial and anti- Helicobacter pylori activity with MIC value of 100 and 80 µg/mL, respectively. Vesicular stomatitis virus (VSV) was more sensitive to the antiviral activity of BIT comparable to herpes simplex virus type-1 (HSV-1) showing 48.38 and 41.85% inhibition of the viral replication at a dose of 50 μg/mL for VSV and HSV-1, respectively. In silico molecular docking of the isolated compounds revealed that caffeic acid (2) showed the highest fitting within the active sites of DNA-gyrase, topoisomerase IV as well as SARS-CoV-2 MPro . Quercetin 7-O- β-D glucoside (5) revealed the best fitting in dihydrofolate reductase active site with ∆ G value equals -36.53 Kcal/mol. Kaempferol (6) exhibited the highest fitting towards β-lactamase, SARS-CoV-2PLpro, SARS-CoV-2 3CLpro active sites. Thus B. indica Lam. can be considered as a future source of cheap, substantially safe and credible antibacterial, antifungal and antiviral candidate of natural origin that could effectively participate in solving the problem of COVID-19 pandemic. These findings provide a scientific consolidation for the ethno-medicinal uses of Buddleja indica Lam. as a topical antiseptic.