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Exploration of chalcones as 3-chymotrypsin-like protease (3CLpro) inhibitors of SARS-CoV-2 using computational approaches.
Lam, Thua-Phong; Nguyen, Dac-Nhan; Mai, Tan Thanh; Tran, Thanh-Dao; Le, Minh-Tri; Huynh, Phuong Nguyen Hoai; Nguyen, Duc-Tuan; Tran, Viet-Hung; Trinh, Dieu-Thuong Thi; Truong, Phuong; Vo, Cam-Van T; Thai, Khac-Minh.
  • Lam TP; Department of Medicinal Chemistry, Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, 700000 Vietnam.
  • Nguyen DN; Department of Medicinal Chemistry, Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, 700000 Vietnam.
  • Mai TT; Department of Medicinal Chemistry, Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, 700000 Vietnam.
  • Tran TD; Department of Medicinal Chemistry, Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, 700000 Vietnam.
  • Le MT; Department of Medicinal Chemistry, Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, 700000 Vietnam.
  • Huynh PNH; School of Medicine, Vietnam National University Ho Chi Minh City, Ho Chi Minh City, 700000 Vietnam.
  • Nguyen DT; Department of Medicinal Chemistry, Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, 700000 Vietnam.
  • Tran VH; Department of Medicinal Chemistry, Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, 700000 Vietnam.
  • Trinh DT; Institute of Drug Quality Control Ho Chi Minh City, Ho Chi Minh City, 700000 Vietnam.
  • Truong P; Faculty of Traditional Medicine, University of Medicine and Pharmacy at Ho Chi Minh City, 700000 Ho Chi Minh City, Vietnam.
  • Vo CT; Department of Medicinal Chemistry, Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, 700000 Vietnam.
  • Thai KM; Department of Medicinal Chemistry, Faculty of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, 700000 Vietnam.
Struct Chem ; 33(5): 1707-1725, 2022.
Article in English | MEDLINE | ID: covidwho-2014349
ABSTRACT
The main protease 3CLpro is one of the potential targets against coronavirus. Inhibiting this enzyme leads to the interruption of viral replication. Chalcone and its derivatives were reported to possess the ability to bind to 3CLpro protease in the binding pocket. This study explored an in-house database of 269 chalcones as 3CLpro inhibitors using in silico screening models, including molecular docking, molecular dynamics simulation, binding free energy calculation, and ADME prediction. C264 and C235 stand out as the two most potential structures. The top hit compound C264 was with the Jamda score of -2.8329 and the MM/GBSA binding energy mean value of -28.23 ± 3.53 kcal/mol, which was lower than the reference ligand. Despite the lower mean binding energy (-22.07 ± 3.39 kcal/mol), in-depth analysis of binding interaction suggested C235 could be another potential candidate. Further, in vitro and in vivo experiments are required to confirm the inhibitory ability. Supplementary Information The online version contains supplementary material available at 10.1007/s11224-022-02000-3.
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Full text: Available Collection: International databases Database: MEDLINE Type of study: Prognostic study Language: English Journal: Struct Chem Year: 2022 Document Type: Article

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Full text: Available Collection: International databases Database: MEDLINE Type of study: Prognostic study Language: English Journal: Struct Chem Year: 2022 Document Type: Article