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Postdigital Science and Education ; 2021.
Article in English | PMC | ID: covidwho-1351417
Inform Med Unlocked ; 21: 100484, 2020.
Article in English | MEDLINE | ID: covidwho-1176754


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.

Eur J Integr Med ; 43: 101268, 2021 Apr.
Article in English | MEDLINE | ID: covidwho-987688


Introduction: SARS-CoV-2 a new virus of the zoonotic coronavirus family causes the disease COVID-19, which has become a global pandemic. One of the ways for prevention of COVID-19 is by disabling its spike protein which results in inhibiting its binding with angiotensin-converting enzyme 2 (ACE-2). The other alternative is to inhibit its replication once inside the body. The aim of this study was to explore the literature to identify whether there were any Ayurvedic remedies which contained ingredients which demonstrated this dual effect. Methods: In silico studies were carried out to find the structures of the targets i.e. spike protein of the virus and its main protease (Mpro). Databases were searched to identify the composition of Ayurvedic decoctions used for respiratory ailments. Results: We have found that two components out of 26 active ingredients of Ayurvedic decoctions are strong binders for spike protein as well as corresponding Mpro (3CL protease) which plays an essential role in mediating viral replication and transcription, making it an attractive antiviral drug target. Out of 26 components of Ayurvedic herbal decoction used for influenza, one compound was found to be most active. It is a well-known antioxidant, antinflammatory and hepatoprotective molecule. Conclusion: The resultant compound could act as a repurposed drug or like other methoxyphenols, could be a good lead molecule for a potent drug for COVID-19.

Jandrić, Petar, Hayes; David, Truelove; Ian, Levinson; Paul, Mayo; Peter, Ryberg; Thomas, Monzó, Lilia D.; Allen, Quaylan; Stewart, Paul Alexander; Carr, Paul R.; Jackson, Liz; Bridges, Susan; Escaño, Carlos; Grauslund, Dennis; Mañero, Julia; Lukoko, Happiness Onesmo; Bryant, Peter; Fuentes-Martinez, Ana; Gibbons, Andrew; Sturm, Sean; Rose, Jennifer; Chuma, Mohamed Muhibu; Biličić, Eva, Pfohl; Sarah, Gustafsson; Ulrika, Arantes; Janine Aldous, Ford; Derek R.; Kihwele, Jimmy Ezekiel; Mozelius, Peter; Suoranta, Juha; Jurjević, Lucija, Jurčević, Matija, Steketee; Anne, Irwin; Jones, White; E. Jayne, Davidsen; Jacob, Jaldemark; Jimmy, Abegglen; Sandra, Burns; Tom, Sinfield; Sandra, Kirylo; James D.; Kokić, Ivana Batarelo, Stewart; Georgina Tuari, Rikowski; Glenn, Christensen; Line Lisberg, Arndt; Sonja, Pyyhtinen; Olli, Reitz; Charles, Lodahl; Mikkel, Humble; Niklas, Buchanan; Rachel, Forster; Daniella J.; Kishore, Pallavi; Ozoliņš, Jānis John, Sharma; Navreeti, Urvashi; Shreya, Nejad; Harry G.; Hood, Nina; Tesar, Marek; Wang, Yang; Wright, Jake; Brown, James Benedict; Prinsloo, Paul; Kaur, Kulpreet; Mukherjee, Mousumi; Novak, Rene; Shukla, Richa; Hollings, Stephanie; Konnerup, Ulla; Mallya, Madhav; Olorundare, Anthony; Achieng-Evensen, Charlotte; Philip, Abey P.; Hazzan, Moses Kayode; Stockbridge, Kevin; Komolafe, Blessing Funmi; Bolanle, Ogunyemi Folasade; Hogan, Michael; Redder, Bridgette; Sattarzadeh, Sahar D.; Jopling, Michael; SooHoo, Suzanne; Devine, Nesta; Hayes, Sarah.
Postdigital Science and Education ; 2020.
Article | WHO COVID | ID: covidwho-705681