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In silico study of natural compounds from sesame against COVID-19 by targeting Mpro, PLpro and RdRp.
Allam, Ahmed E; Amen, Yhiya; Ashour, Ahmed; Assaf, Hamdy K; Hassan, Heba Ali; Abdel-Rahman, Islam M; Sayed, Ahmed M; Shimizu, Kuniyoshi.
  • Allam AE; Department of Pharmacognosy, Faculty of Pharmacy, Al-Azhar University Assiut 71524 Egypt aallam81@yahoo.co.uk.
  • Amen Y; Department of Pharmacognosy, Faculty of Pharmacy, Mansoura University Mansoura 35516 Egypt.
  • Ashour A; Department of Pharmacognosy, Faculty of Pharmacy, Mansoura University Mansoura 35516 Egypt.
  • Assaf HK; Department of Pharmacognosy, Faculty of Pharmacy, Al-Azhar University Assiut 71524 Egypt aallam81@yahoo.co.uk.
  • Hassan HA; Department of Pharmacognosy, Faculty of Pharmacy, Deraya University, Universities Zone New Minia City 61111 Egypt.
  • Abdel-Rahman IM; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Deraya University New-Minia 61111 Egypt.
  • Sayed AM; Department of Pharmacognosy, Faculty of Pharmacy, Nahda University Beni-Suef 62513 Egypt.
  • Shimizu K; Department of Agro-Environmental Sciences, Graduate School of Bioresource and Bioenvironmental Sciences, Kyushu University Fukuoka Japan 819-0395.
RSC Adv ; 11(36): 22398-22408, 2021 Jun 21.
Article in English | MEDLINE | ID: covidwho-1815631
ABSTRACT
Natural products and traditional medicine products with known safety profiles are a promising source for the discovery of new drug leads. Natural products as sesame were reported to exhibit potential to protect from COVID-19 disease. In our study, the total methanolic extract of Sesamum indicum L. seeds (sesame) were led to isolation of seven known compounds, five lignan; sesamin 1, sesamolin 2, pinoresinol 3, hydroxymatairesinol 6, spicatolignan 7, together with two simple phenolic compounds; ferulic acid 4 and vanillic acid 5. All isolated compounds were evaluated in silico against three important SARS-CoV-2 protein targets; main protease (Mpro), papain-like protease (PLpro) and RNA-dependent RNA polymerase (RdRp) which possessed crucial role in replication and proliferation of the virus inside the human cell. The results revealed that compound 6 has the high affinity against the three main proteins, specially towards the SARS-CoV-2 Mpro that exceeded the currently used SARS-CoV-2 Mpro inhibitor darunavir as well as, exhibiting a similar binding energy at SARS CoV-2 PLpro when compared with the co-crystallized ligand. This activity continued to include the RdRp as it displayed a comparable docking score with remdesivir. Inferiorly, compounds 1 and 2 showed also similar triple inhibitory effect against the three main proteins while compound 7 exhibited a dual inhibitory effect against SARS CoV-2 PLPro and RdRp. Further molecular dynamic simulation experiments were performed to validate these docking experiments and to calculate their binding free energies (ΔGs). Compounds 1, 2, 3, 6, and 7 showed comparable binding stability inside the active site of each enzyme with ΔG values ranged from -4.9 to -8.8 kcal mol-1. All the compounds were investigated for their ADME and drug likeness properties, which showed acceptable ADME properties and obeying Lipinski's rule of five parameters. It can be concluded that the isolated compounds from sesame lignans could be an alternative source for the development of new natural leads against COVID-19.

Full text: Available Collection: International databases Database: MEDLINE Topics: Traditional medicine Language: English Journal: RSC Adv Year: 2021 Document Type: Article

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Full text: Available Collection: International databases Database: MEDLINE Topics: Traditional medicine Language: English Journal: RSC Adv Year: 2021 Document Type: Article