Syzygium aromaticum as a possible source of SARS-CoV-2 main protease inhibitors: Evidence from a computational investigation

Ali, Md. Hazrat; Nur, Anjumana; Rakib, Rubaeit; Khatun, M. S.; Hasib, Rizone Al; Rahman, Mustafizur; Alam, Md. Mahbubul; Mashud, Md; Jamal, Mohammad Sarwar

doi:10.5455/jabet.2022.d109

Cited by 2 publications

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“…These results are in agreement with previous studies. 51,53,54 Cys145 and His41 constitute the catalytic dyad of SARS-Cov-2 Mpro, which is responsible for the proteolytic activity; 55,56 that means that the molecules tested could act as inhibitors of main protease activity.…”

Section: Molecular Dockingmentioning

confidence: 99%

Molecular Docking and Pharmacokinetics Studies of Syzygium aromaticum Compounds as Potential SARS-CoV-2 Main Protease Inhibitors

2023

TJNPR

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The current outbreak of the novel coronavirus disease (COVID-19) caused by severe acute respiratory syndrome 2 (SARS-CoV-2), is the major matter of public health concern given its worldwide impact on human life. Despite the research efforts, no effective drug is available for the treatment of this pandemic so far. In the present study, bioactive compounds derived from Syzygium aromaticum were screened for their inhibitor potency against SARS-CoV-2 main protease (Mpro) using molecular docking. The analysis revealed that five out of the twenty phytocompounds tested, namely campesterol, stigmasterol, crategolic acid, oleanolic acid and bicornin displayed the highest binding affinity scores against the target protein (-7.7, -7.9, -8.4, -8.5 and -9.2 kcal/mol, respectively). The drug-like and ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) predictions showed that these ligands, except bicornin, fall within the Lipinski's rule of five, and have a good pharmacokinetic profile. Our findings suggest therefore that these natural molecules could be considered as potential therapeutic drugs against SARS-CoV-2.

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Section: Molecular Dockingmentioning

confidence: 99%

Molecular Docking and Pharmacokinetics Studies of Syzygium aromaticum Compounds as Potential SARS-CoV-2 Main Protease Inhibitors

2023

TJNPR

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Ayurvedic Herbs Advised for COVID-19 Management: Therapeutic Potential and Clinical Relevance

Gupta

Sonewane

Rajan

et al. 2023

CTM

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Coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has spread worldwide. There is no effective medication for COVID-19 as of now, so it would be good to take preventive measures that not only boost our immunity but also fight against infections in this perilous time. The utilization of traditional Chinese medicine in China to treat COVID-19 patients sets the prototype demonstrating that traditional medicines can contribute to prevention and treatment successfully. In India, the Ministry of AYUSH (Ayurveda, Yoga, Unani, Siddha, Homeopathy) released a self-care advisory during the COVID-19 crisis as a preventive aspect. This review article discusses the therapeutic potential and clinical relevance of some herbs [(Tulsi (Ocimum sanctum), Haridra (Curcuma longa), Tvaka (Cinnamon), Maricha (Piper longum), Shunthi (Zingiber officinale), Munakka (Dried grapes), Lavang (Syzigiumaromaticum), Pudina (Mentha arvensis), and Ajwain (Trachyspermum ammi)] advised by AUYSH to take during COVID-19 infection. They are effective in COVID-19 management, therefore, authors have discussed their detailed traditional uses as therapeutics and spotted scientific insight and clinical significance of the above-mentioned herbs along with their mechanistic viewpoint, adequately, on a single platform. Provided information could be a treasure to open up a new research arena on natural products to manage human health crises effectively, caused not only by COVID-19 but also by other infectious diseases.

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Syzygium aromaticum as a possible source of SARS-CoV-2 main protease inhibitors: Evidence from a computational investigation

Cited by 2 publications

References 0 publications

Molecular Docking and Pharmacokinetics Studies of Syzygium aromaticum Compounds as Potential SARS-CoV-2 Main Protease Inhibitors

Molecular Docking and Pharmacokinetics Studies of Syzygium aromaticum Compounds as Potential SARS-CoV-2 Main Protease Inhibitors

Ayurvedic Herbs Advised for COVID-19 Management: Therapeutic Potential and Clinical Relevance

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