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In Silico Studies of Some Isoflavonoids as Potential Candidates against COVID-19 Targeting Human ACE2 (hACE2) and Viral Main Protease (Mpro).
Alesawy, Mohamed S; Abdallah, Abdallah E; Taghour, Mohammed S; Elkaeed, Eslam B; H Eissa, Ibrahim; Metwaly, Ahmed M.
  • Alesawy MS; Medicinal Pharmaceutical Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt.
  • Abdallah AE; Medicinal Pharmaceutical Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt.
  • Taghour MS; Medicinal Pharmaceutical Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt.
  • Elkaeed EB; Department of Pharmaceutical Sciences, College of Pharmacy, AlMaarefa University, Ad Diriyah, Riyadh 13713, Saudi Arabia.
  • H Eissa I; Department of Pharmaceutical Organic Chemistry, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt.
  • Metwaly AM; Medicinal Pharmaceutical Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt.
Molecules ; 26(9)2021 May 10.
Article in English | MEDLINE | ID: covidwho-1224075
ABSTRACT
The Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) caused the "COVID-19" disease that has been declared by WHO as a global emergency. The pandemic, which emerged in China and widespread all over the world, has no specific treatment till now. The reported antiviral activities of isoflavonoids encouraged us to find out its in silico anti-SARS-CoV-2 activity. In this work, molecular docking studies were carried out to investigate the interaction of fifty-nine isoflavonoids against hACE2 and viral Mpro. Several other in silico studies including physicochemical properties, ADMET and toxicity have been preceded. The results revealed that the examined isoflavonoids bound perfectly the hACE-2 with free binding energies ranging from -24.02 to -39.33 kcal mol-1, compared to the co-crystallized ligand (-21.39 kcal mol-1). Furthermore, such compounds bound the Mpro with unique binding modes showing free binding energies ranging from -32.19 to -50.79 kcal mol-1, comparing to the co-crystallized ligand (binding energy = -62.84 kcal mol-1). Compounds 33 and 56 showed the most acceptable affinities against hACE2. Compounds 30 and 53 showed the best docking results against Mpro. In silico ADMET studies suggest that most compounds possess drug-likeness properties.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Drug Delivery Systems / Molecular Docking Simulation / Angiotensin-Converting Enzyme 2 / Coronavirus 3C Proteases / COVID-19 Drug Treatment / Isoflavones Limits: Humans Language: English Journal subject: Biology Year: 2021 Document Type: Article Affiliation country: Molecules26092806

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Drug Delivery Systems / Molecular Docking Simulation / Angiotensin-Converting Enzyme 2 / Coronavirus 3C Proteases / COVID-19 Drug Treatment / Isoflavones Limits: Humans Language: English Journal subject: Biology Year: 2021 Document Type: Article Affiliation country: Molecules26092806