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Plausible mechanisms explaining the role of cucurbitacins as potential therapeutic drugs against coronavirus 2019.
Kapoor, Neha; Ghorai, Soma Mondal; Kushwaha, Prem Kumar; Shukla, Richa; Aggarwal, Charu; Bandichhor, Rakeshwar.
  • Kapoor N; Department of Chemistry, Hindu College, University of Delhi, Delhi, 110007, India.
  • Ghorai SM; Department of Zoology, Hindu College, University of Delhi, Delhi, 110007, India.
  • Kushwaha PK; Department of Chemistry, Birla Institute of Technology, Mesra, Ranchi, 835215, India.
  • Shukla R; Department of Applied Science, Indian Institute of Information Technology, Allahabad, 211015, India.
  • Aggarwal C; Department of Zoology, Hindu College, University of Delhi, Delhi, 110007, India.
  • Bandichhor R; Integrated Product Development, Innovation Plaza, Dr. Reddy's Laboratories Ltd, Bachupally, Qutubullapur, Hyderabad, Telangana, 500090, India.
Inform Med Unlocked ; 21: 100484, 2020.
Article in English | MEDLINE | ID: covidwho-1176754
ABSTRACT
In the year 2019, the potent zoonotic virus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) began to rage globally, which resulted in the World Health Organization (WHO) declaring it as a pandemic on March 11th, 2020. Although extensive research is currently ongoing worldwide to understand the molecular mechanism and disease pathogenicity of SARS-CoV-2, there are still many nuances to elucidate. Therefore, developing an appropriate vaccine or therapeutic drug to combat coronavirus 2019 (COVID-19) is exceedingly challenging. Such scenarios require multifaceted approaches to identify suitable contenders for drugs against COVID-19. In this context, investigating natural compounds found in food, spices, and beverages can lead to the discovery of lead molecules that could be repurposed to treat COVID-19. Sixteen cucurbitacin analogues were investigated for activity against the SARS-CoV-2 main protease protein (Mpro), angiotensin-converting enzyme 2 (ACE2) binding receptor, nonstructural protein 12 (NSP12) RNA-dependent RNA polymerase (RdRp), NSP13 helicase, and Janus kinase 2 (JAK2)/signal transducer and activator of transcription 3 (STAT3) pathway using several relevant tools and simulated screening methods. All key proteins were found to bind efficiently only with cucurbitacin G 2-glucoside and cucurbitacin H with the lowest global energy. Further, the absorption, distribution, metabolism, and excretion (ADME) of all the cucurbitacins were analysed to explore their drug profiles. Cucurbitacin G 2-glucoside and H showed the best hits and all the analogues showed no adverse properties that would diminish their drug-likeness abilities. The encouraging results of the current study may lay the foundation for future research and development of effective measures and preventive medications against SARS-CoV-2.
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Full text: Available Collection: International databases Database: MEDLINE Topics: Vaccines Language: English Journal: Inform Med Unlocked Year: 2020 Document Type: Article Affiliation country: J.imu.2020.100484

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Full text: Available Collection: International databases Database: MEDLINE Topics: Vaccines Language: English Journal: Inform Med Unlocked Year: 2020 Document Type: Article Affiliation country: J.imu.2020.100484