Potential inhibitory activity of phytoconstituents against black fungus: In silico ADMET, molecular docking and MD simulation studies.

Autor: Hamaamin Hussen N; Department of Pharmacognosy and Pharmaceutical Chemistry, College of Pharmacy, University of Sulaimani, Sulaimani 46001, Iraq., Hameed Hasan A; Department of Chemistry, College of Science, University of Garmian, Kalar 46021, Kurdistan Region, Iraq.; Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310 Johor Bahru, Johor, Malaysia., Jamalis J; Department of Chemistry, Faculty of Science, Universiti Teknologi Malaysia, 81310 Johor Bahru, Johor, Malaysia., Shakya S; Department of Chemistry, Faculty of Science, Aligarh Muslim University, Aligarh 202002, India., Chander S; Amity Institute of Phytochemistry and Phytomedicine, Amity Univ Uttar Pradesh, Noida 201313, India., Kharkwal H; Amity Institute of Phytochemistry and Phytomedicine, Amity Univ Uttar Pradesh, Noida 201313, India., Murugesan S; Medicinal Chemistry Research Laboratory, Department of Pharmacy, Birla Institute of Technology and Science Pialni, Pilani Campus, Pilani 333031, Rajasthan, India., Ajit Bastikar V; Amity Institute of Biotechnology, Amity University Maharashtra, Mumbai-Pune Expressway, India., Pyarelal Gupta P; School of Biotechnology and Bioinformatics, D Y Patil Deemed to be University, Navi Mumbai, Maharashtra, India.
Jazyk: angličtina
Zdroj: Computational toxicology (Amsterdam, Netherlands) [Comput Toxicol] 2022 Nov; Vol. 24, pp. 100247. Date of Electronic Publication: 2022 Sep 24.
DOI: 10.1016/j.comtox.2022.100247
Abstrakt: Mucormycosis or "black fungus" has been currently observed in India, as a secondary infection in COVID-19 infected patients in the post-COVID-stage. Fungus is an uncommon opportunistic infection that affects people who have a weak immune system. In this study, 158 antifungal phytochemicals were screened using molecular docking against glucoamylase enzyme of Rhizopus oryzae to identify potential inhibitors. The docking scores of the selected phytochemicals were compared with Isomaltotriose as a positive control. Most of the compounds showed lower binding energy values than Isomaltotriose (-6.4 kcal/mol). Computational studies also revealed the strongest binding affinity of the screened phytochemicals was Dioscin (-9.4 kcal/mol). Furthermore, the binding interactions of the top ten potential phytochemicals were elucidated and further analyzed. In-silico ADME and toxicity prediction were also evaluated using SwissADME and admetSAR online servers. Compounds Piscisoflavone C, 8-O-methylaverufin and Punicalagin exhibited positive results with the Lipinski filter and drug-likeness and showed mild to moderate of toxicity. Molecular dynamics (MD) simulation (at 300 K for 100 ns) was also employed to the docked ligand-target complex to explore the stability of ligand-target complex, improve docking results, and analyze the molecular mechanisms of protein-target interactions.
Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(© 2022 Elsevier B.V. All rights reserved.)
Databáze: MEDLINE
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