2. Academic Validation
  3. In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2

In Silico Evaluation of Iranian Medicinal Plant Phytoconstituents as Inhibitors against Main Protease and the Receptor-Binding Domain of SARS-CoV-2

  • Molecules. 2021 Sep 21;26(18):5724. doi: 10.3390/molecules26185724.
Seyyed Sasan Mousavi 1,  Akbar Karami 1,  Tahereh Movahhed Haghighi 1,  Sefren Geiner Tumilaar 2,  Fatimawali 2 3,  Rinaldi Idroes 4,  Shafi Mahmud 5,  Ismail Celik 6,  Duygu Ağagündüz 7,  Trina Ekawati Tallei 3 8,  Talha Bin Emran 9,  Raffaele Capasso 10
Affiliations

Affiliations

  • 1 Department of Horticultural Science, School of Agriculture, Shiraz University, Shiraz 71441, Iran.
  • 2 Pharmacy Study Program, Faculty of Mathematics and Natural Sciences, Sam Ratulangi University, Manado 95115, Indonesia.
  • 3 The University Center of Excellence for Biotechnology and Conservation of Wallacea, Sam Ratulangi University, Manado 95115, Indonesia.
  • 4 Department of Pharmacy, Faculty of Mathematics and Natural Sciences, Universitas Syiah Kuala, Kopelma Darussalam, Banda Aceh 23111, Indonesia.
  • 5 Microbiology Laboratory, Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh.
  • 6 Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Erciyes University, Kayseri 38039, Turkey.
  • 7 Department of Nutrition and Dietetics, Faculty of Health Sciences, Gazi University, Emek, Ankara 06490, Turkey.
  • 8 Department of Biology, Faculty of Mathematics and Natural Sciences, Sam Ratulangi University, Manado 95115, Indonesia.
  • 9 Department of Pharmacy, BGC Trust University Bangladesh, Chittagong 4381, Bangladesh.
  • 10 Department of Agricultural Sciences, University of Naples Federico II, Portici, 80055 Naples, Italy.
PMID: 34577194 DOI: 10.3390/molecules26185724
Abstract

The novel coronavirus disease 2019 (COVID-19) is caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which initially appeared in Wuhan, China, in December 2019. Elderly individuals and those with comorbid conditions may be more vulnerable to this disease. Consequently, several research laboratories continue to focus on developing drugs to treat this Infection because this disease has developed into a global pandemic with an extremely limited number of specific treatments available. Natural herbal remedies have long been used to treat illnesses in a variety of cultures. Modern medicine has achieved success due to the effectiveness of traditional medicines, which are derived from medicinal Plants. The objective of this study was to determine whether components of natural origin from Iranian medicinal Plants have an Antiviral effect that can prevent humans from this coronavirus Infection using the most reliable molecular docking method; in our case, we focused on the main protease (Mpro) and a receptor-binding domain (RBD). The results of molecular docking showed that among 169 molecules of natural origin from common Iranian medicinal Plants, 20 molecules (chelidimerine, rutin, fumariline, catechin gallate, adlumidine, astragalin, somniferine, etc.) can be proposed as inhibitors against this coronavirus based on the binding free energy and type of interactions between these molecules and the studied proteins. Moreover, a molecular dynamics simulation study revealed that the chelidimerine-Mpro and somniferine-RBD complexes were stable for up to 50 ns below 0.5 nm. Our results provide valuable insights into this mechanism, which sheds light on future structure-based designs of high-potency inhibitors for SARS-CoV-2.

Keywords

chelidimerine; coronavirus; inhibitor; main protease; medicinal plant; molecular docking; molecular dynamics simulation; receptor-binding domain.

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