Cheng, Poh Guat and Teoh, Teow Chong and Rizman-Idid, Mohammed (2021) Chemical compounds and computational prediction of their inhibitory effects on the HIV-1 gp120 receptor by lingzhi or reishi medicinal mushroom, ganoderma lucidum (agaricomycetes), with antler-like morphology of fruiting bodies. International Journal of Medicinal Mushrooms, 23 (7). pp. 63-77. ISSN 1521-9437,
Full text not available from this repository.Abstract
In this study, crude extracts of Ganoderma lucidum (NGCs) were compared to the crude extracts of G. lucidum that has antler-like fruiting bodies (AGCs) for their cytotoxicity, inhibitory effects on the attachment of human immunodeficiency virus (HIV)-1 glycoprotein 120 (gp120) to cluster of differentiation 4 (CD4), identification and molecular docking simulations of chemical compounds to predict the best ligand inhibitor and the binding mechanism. Results showed that AGCs had a higher percentage of inhibition (54.3% +/- 6.2%) at 150 ppm and higher cytotoxicity (half maximal cytotoxic concentration CC50] < 300 ppm) than NGCs (CC50 < 400 ppm). Quadrupole time-of-flight (QTOF) liquid chromatography-mass spectrometry (LC-MS) results successfully identified 32 chemical compounds in AGCs and NGCs, comprising mostly ganoderic acids (62%) and their derivatives. Molecular docking simulations of ganolucidic acid A/D and ganoderic acid A/B predicted the strongest binding affinity via hydrogen bonding, suggesting the inhibition of HIV-1 gp120 attachment to CD4. The highest and lowest occupied molecular orbital (HOMO and LUMO, respectively) gap energies of ganoderic acids tended to have less negative HOMO energy and smaller HOMO-LUMO gap energy, implying increased interactions of ligands to the gp120 protein receptor. AGCs showed higher inhibition against HIV-1 gp120 than NGCs due to a higher abundance of ganoderic and ganolucidic acids, whereby both acids contributed the highest number of hydrogen bonds and polar interactions from the hydroxyl and carboxylic functional groups.
| Item Type: | Article |
|---|---|
| Funders: | Malaysia Ministry of Higher Education-Transdisciplinary Research Grants Scheme [TR001B-2014B], University of Malaya Research Grant [UMRG RP018A-16SUS] |
| Uncontrolled Keywords: | Antler-like fruiting bodies; Ganoderma lucidum; QTOF LC-MS; Molecular docking; HIV-1 gp120; DFT computation; Medicinal mushrooms |
| Subjects: | Q Science > QH Natural history > QH301 Biology Q Science > QK Botany R Medicine |
| Divisions: | Faculty of Science Deputy Vice Chancellor (Research & Innovation) Office > Institute of Ocean and Earth Sciences |
| Depositing User: | Ms Zaharah Ramly |
| Date Deposited: | 04 Apr 2022 05:00 |
| Last Modified: | 04 Apr 2022 05:00 |
| URI: | http://eprints.um.edu.my/id/eprint/27025 |
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