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Calendulaglycoside A showing potential activity against SARS-CoV-2 main protease: Molecular docking, molecular dynamics, and SAR studies.
Zaki, Ahmed A; Ashour, Ahmed; Elhady, Sameh S; Darwish, Khaled M; Al-Karmalawy, Ahmed A.
  • Zaki AA; Department of Pharmacognosy, Faculty of Pharmacy, Mansoura University, Mansoura, 35516, Egypt.
  • Ashour A; Department of Pharmacognosy, Faculty of Pharmacy, Horus University-Egypt, New Damietta, 34518, Egypt.
  • Elhady SS; Department of Pharmacognosy, Faculty of Pharmacy, Mansoura University, Mansoura, 35516, Egypt.
  • Darwish KM; Department of Pharmacognosy, Faculty of Pharmacy, Horus University-Egypt, New Damietta, 34518, Egypt.
  • Al-Karmalawy AA; Department of Natural Products, Faculty of Pharmacy, King Abdulaziz University, Jeddah, 21589, Saudi Arabia.
J Tradit Complement Med ; 12(1): 16-34, 2022 Jan.
Article in English | MEDLINE | ID: covidwho-1814842
Semantic information from SemMedBD (by NLM)
1. Scientific Study USES SRL gene|SRL
Subject
Scientific Study
Predicate
USES
Object
SRL gene|SRL
2. proline PART_OF 2019 novel coronavirus
Subject
proline
Predicate
PART_OF
Object
2019 novel coronavirus
3. Scientific Study USES SRL gene|SRL
Subject
Scientific Study
Predicate
USES
Object
SRL gene|SRL
4. proline PART_OF 2019 novel coronavirus
Subject
proline
Predicate
PART_OF
Object
2019 novel coronavirus
ABSTRACT
BACKGROUND AND

AIM:

The discovery of drugs capable of inhibiting SARS-CoV-2 is a priority for human beings due to the severity of the global health pandemic caused by COVID-19. To this end, natural products can provide therapeutic alternatives that could be employed as an effective safe treatment for COVID-19. EXPERIMENTAL PROCEDURE Twelve compounds were isolated from the aerial parts of C. officinalis L. and investigated for their inhibitory activities against SARS-CoV-2 Mpro compared to its co-crystallized N3 inhibitor using molecular docking studies. Furthermore, a 100 ns MD simulation was performed for the most active two promising compounds, Calendulaglycoside A (SAP5) and Osteosaponin-I (SAP8). RESULTS AND

CONCLUSION:

At first, molecular docking studies showed interesting binding scores as compared to the N3 inhibitor. Calendulaglycoside A (SAP5) achieved a superior binding than the co-crystallized inhibitor indicating promising affinity and intrinsic activity towards the Mpro of SARS-CoV-2 as well. Moreover, findings illustrated preferential stability for SAP5 within the Mpro pocket over that of N3 beyond the 40 ns MD simulation course. Structural preferentiality for triterpene-Mpro binding highlights the significant role of 17ß-glucosyl and carboxylic 3α-galactosyl I moieties through high electrostatic interactions across the MD simulation trajectories. Furthermore, this study clarified a promising SAR responsible for the antiviral activity against the SARS-CoV-2 Mpro and the design of new drug candidates targeting it as well. The above findings could be promising for fast examining the previously isolated triterpenes both pre-clinically and clinically for the treatment of COVID-19.
Keywords

Full text: Available Collection: International databases Database: MEDLINE Language: English Journal: J Tradit Complement Med Year: 2022 Document Type: Article Affiliation country: J.jtcme.2021.05.001

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Full text: Available Collection: International databases Database: MEDLINE Language: English Journal: J Tradit Complement Med Year: 2022 Document Type: Article Affiliation country: J.jtcme.2021.05.001