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SARS-CoV-2 main protease inhibition by compounds isolated from Luffa cylindrica using molecular docking.
Cao, Thao Quyen; Kim, Jeong Ah; Woo, Mi Hee; Min, Byung Sun.
  • Cao TQ; College of Pharmacy, Drug Research and Development Center, Daegu Catholic University, Gyeongbuk 38430, Republic of Korea; Institute of Pharmaceutical Research and Development, College of Pharmacy, Wonkwang University, Iksan 54538, Republic of Korea.
  • Kim JA; College of Pharmacy, Research Institute of Pharmaceutical Sciences, Kyungpook National University, Daegu 41566, Republic of Korea.
  • Woo MH; College of Pharmacy, Drug Research and Development Center, Daegu Catholic University, Gyeongbuk 38430, Republic of Korea.
  • Min BS; College of Pharmacy, Drug Research and Development Center, Daegu Catholic University, Gyeongbuk 38430, Republic of Korea. Electronic address: bsmin@cu.ac.kr.
Bioorg Med Chem Lett ; 40: 127972, 2021 05 15.
Article in English | MEDLINE | ID: covidwho-1141647
ABSTRACT
In this study, chemical investigation of methanol extract of the air-dried fruits of Luffa cylindrica led to the identification of a new δ-valerolactone (1), along with sixteen known compounds (2-17). Their chemical structures including the absolute configuration were elucidated by extensive spectroscopic analysis and electronic circular dichroism analysis, as well as by comparison with those reported in the literature. For the first time in literature, we have examined the binding potential of the isolated compounds to highly conserved protein, Mpro of SARS-CoV-2 using the molecular docking technique. We found that the isolated saponins (14-17) bind to the substrate-binding pocket of SARS-CoV-2 Mpro with docking energy scores of -7.13, -7.29, -7.47, and -7.54 kcal.mol-1, respectively, along with binding abilities equivalent to an already claimed N3 protease inhibitor (-7.51 kcal.mol-1).
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / Saponins / Cysteine Proteinase Inhibitors / Luffa / Coronavirus 3C Proteases / SARS-CoV-2 Type of study: Prognostic study Language: English Journal: Bioorg Med Chem Lett Journal subject: Biochemistry / Chemistry Year: 2021 Document Type: Article

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / Saponins / Cysteine Proteinase Inhibitors / Luffa / Coronavirus 3C Proteases / SARS-CoV-2 Type of study: Prognostic study Language: English Journal: Bioorg Med Chem Lett Journal subject: Biochemistry / Chemistry Year: 2021 Document Type: Article