Evaluation of Annona muricata Acetogenins as Potential Anti-SARS-CoV-2 Agents Through Computational Approaches

Shashanka K Prasad; Sushma Pradeep; Chandan Shimavallu; Shiva Prasad Kollur; Asad Syed; Najat Marraiki; Chukwuebuka Egbuna; Mihnea-Alexandru Gaman; Olga Kosakowska; William C Cho; Kingsley Chukwuemeka Patrick-Iwuanyanwu; Joaquín Ortega Castro; Juan Frau; Norma Flores-Holguín; Daniel Glossman-Mitnik

doi:10.3389/fchem.2020.624716

Evaluation of Annona muricata Acetogenins as Potential Anti-SARS-CoV-2 Agents Through Computational Approaches

Front Chem. 2021 Jan 27:8:624716. doi: 10.3389/fchem.2020.624716. eCollection 2020.

Authors

Shashanka K Prasad¹, Sushma Pradeep¹, Chandan Shimavallu¹, Shiva Prasad Kollur², Asad Syed³, Najat Marraiki³, Chukwuebuka Egbuna^{4

5

6}, Mihnea-Alexandru Gaman^{7

7}, Olga Kosakowska⁸, William C Cho⁹, Kingsley Chukwuemeka Patrick-Iwuanyanwu^{5

6}, Joaquín Ortega Castro¹⁰, Juan Frau¹⁰, Norma Flores-Holguín¹¹, Daniel Glossman-Mitnik¹¹

Affiliations

¹ Department of Biotechnology and Bioinformatics, School of Life Sciences, JSS Academy of Higher Education and Research, Mysuru, India.
² Department of Sciences, Amrita School of Arts and Sciences, Amrita Vishwa Vidyapeetham, Mysuru, India.
³ Department of Botany and Microbiology, College of Science, King Saud University, Riyadh, Saudi Arabia.
⁴ Department of Biochemistry, Faculty of Natural Sciences, Chukwuemeka Odumegwu Ojukwu University, Anambra State, Nigeria.
⁵ Department of Biochemistry, University of Port Harcourt, Choba, Nigeria.
⁶ World Bank Africa Centre of Excellence for Public Health and Toxicological Research (ACE-PUTOR), University of Port Harcourt, Nigeria.
⁷ Center of Hematology and Bone Marrow Transplantation, Fundeni Clinical Institute, Bucharest, Romania.
⁸ Department of Vegetable and Medicinal Plants, Institute of Horticulture Sciences, Warsaw University of Life Sciences - SGGW, Warsaw, Poland.
⁹ Department of Clinical Oncology, Queen Elizabeth Hospital, Kowloon, Hong Kong SAR, China.
¹⁰ Departament de Química, Universitat de les Illes Balears, Palma de Malllorca, Spain.
¹¹ Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Chihuahua, Mexico.

Abstract

Annona muricata, a tropical plant which has been extensively used in ethnomedicine to treat a wide range of diseases, from malaria to cancer. Interestingly, this plant has been reported to demonstrate significant antiviral properties against the human immunodeficiency virus, herpes simplex virus, human papilloma virus, hepatitis C virus and dengue virus. Additionally, the bioactive compounds responsible for antiviral efficacy have also shown to be selectively cytotoxic while inhibiting tumorigenic cell growth without affecting the normal cell growth. Annonaceous Acetogenins are a class of bioactive compounds exclusive to the Annonaceae family at which the plant A. muricata belongs. In the current study, we have created a library of Acetogenins unique to the plant, comprising of Annomuricin A, Annomuricin B, Annomuricin C, Muricatocin C, Muricatacin, cis-Annonacin, Annonacin-10-one, cis-Goniothalamicin, Arianacin and Javoricin, for in silico and theoretical evaluations against the SARS-CoV-2 spike protein in an attempt toward promotion of plant based drug development for the current pandemic of coronavirus disease 2019 (COVID-19). We found that all the Acetogenins showing in silico spike protein significantly docking with good binding affinities. Moreover, we envision A. muricata Acetogenins can be further studied by in vitro and in vivo models to identify potential anti-SARS-CoV-2 agents.

Keywords: Annonaceous acetogenins; COVID-19; in silico; molecular docking; molecular dynamics simulation study, Annona muricata.