Recognition of Natural Products as Potential Inhibitors of COVID-19 Main Protease (Mpro): In-Silico Evidences

Narkhede, Rohan R.; Pise, Ashwini V.; Cheke, Rameshwar S.; Shinde, Sachin D.

doi:10.1007/s13659-020-00253-1

Cited by 187 publications

(141 citation statements)

References 62 publications

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“…Bicyclogermacrene and β ‐caryophyllene were proposed as a possible herbal candidate with antiviral activity against SARS‐CoV‐2 [55] …”

Section: Resultsmentioning

confidence: 99%

“…Bicyclogermacrene and β-caryophyllene were proposed as a possible herbal candidate with antiviral activity against SARS-CoV-2. [55] Furthermore, neo-alloocimene was detected in the essential oil of Chinese medical herb Evodia rutaecarpa [56] and it was one of the main volatile compounds found in Syzygium cumini [57] and Zanthoxylum schinifolium [58] fruits.…”

Section: Essential Oil Analysis By Gc/msmentioning

confidence: 99%

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Anatomical Investigation and GC/MS Analysis of ‘Coco de Mer’,Lodoicea maldivica(Arecaceae)

Giuliani

Pieraccini

Santilli

et al. 2020

Chemistry & Biodiversity

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Lodoicea maldivica (J.F.Gmel.) Pers. (Arecaceae), 'Coco de Mer', is a palm, growing as endemic in the Seychelles islands. Its fruit weighs up to 20 kg and is characterized by a fleshy and fibrous envelope surrounding the nutlike portion. The present work combines a morpho-anatomical and a phytochemical analysis of the fruit exocarp and mesocarp. The exocarp is composed by a layer of palisade cells. The mesocarp is characterized by vascular bundles and by sclereids. In the aerenchyma, the internal zone of the mesocarp, cells aggregates were positive to phenols, while idioblasts were positive to terpenes. We performed a GC/MS analysis with a semi-quantitative relative amount calculation of the recorded compounds. The GC/MS essential oil profile revealed the dominance of acyclic sesquiterpenoids (53.95 %), followed by bicyclic sesquiterpenoids (31.69 %), monoterpenes (11.89 %) and monocyclic sesquiterpenoids (2.44 %). The terpenes detected in higher amounts, β-caryophyllene and bicyclogermacrene, are known for activity against insect larvae, but have been proposed as antiviral candidates against SARS-CoV-2. The third compound in amount, aromadendrene, is active against bacteria and, again, known to possess insecticidal properties.

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“…Bicyclogermacrene and β ‐caryophyllene were proposed as a possible herbal candidate with antiviral activity against SARS‐CoV‐2 [55] …”

Section: Resultsmentioning

confidence: 99%

Section: Essential Oil Analysis By Gc/msmentioning

confidence: 99%

Anatomical Investigation and GC/MS Analysis of ‘Coco de Mer’,Lodoicea maldivica(Arecaceae)

Giuliani

Pieraccini

Santilli

et al. 2020

Chemistry & Biodiversity

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“…Besides the repurposing efforts, in silico molecular docking and simulations studies revealed potential synthetic and naturally occurring compounds in herbal and medicinal plants that interact with both viral and host target proteins (Amin and Abbas, 2020;Maurya et al, 2020;da Silva et al, 2020). These compounds targeted the SARS-CoV-2 spike proteins (Abdelli et al, 2020;Kiran et al, 2020;Maurya et al, 2020;Zhang et al, 2005) Mpro (Ibrahim et al, 2020a;Jin et al, 2020;Joshi et al, 2020;Kumar et al, 2020;Narkhede et al, 2020) and 3CLpro proteases (Gyebi et al, 2020;Ul Qamar et al, 2020), host ACE2 (Benarba and Pandiella, 2020;Maurya et al, 2020) and host TMPRSS2 (Benarba and Pandiella, 2020; Rahman et al, 2020). In addition to the docking scores, few of these studies have determined drug-like properties in silico (Narkhede et al, 2020) and have reported activity of compounds in functional assays in vitro (Jin et al, 2020).…”

Section: Introductionmentioning

confidence: 99%

“…These compounds targeted the SARS-CoV-2 spike proteins (Abdelli et al, 2020;Kiran et al, 2020;Maurya et al, 2020;Zhang et al, 2005) Mpro (Ibrahim et al, 2020a;Jin et al, 2020;Joshi et al, 2020;Kumar et al, 2020;Narkhede et al, 2020) and 3CLpro proteases (Gyebi et al, 2020;Ul Qamar et al, 2020), host ACE2 (Benarba and Pandiella, 2020;Maurya et al, 2020) and host TMPRSS2 (Benarba and Pandiella, 2020; Rahman et al, 2020). In addition to the docking scores, few of these studies have determined drug-like properties in silico (Narkhede et al, 2020) and have reported activity of compounds in functional assays in vitro (Jin et al, 2020). These investigations open new avenues for identifying naturally occurring novel lead compounds for the treatment of COVID-19, and for designing potential new chemical entities (NCEs) based on lead natural compounds.…”

Section: Introductionmentioning

confidence: 99%

Current targets and drug candidates for prevention and treatment of SARS-CoV-2 (COVID-19) infection

Goyal¹,

Majeed²,

Tonk³

et al. 2020

Rev. Cardiovasc. Med.

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Angiotensin-converting enzyme 2 (ACE2), the host cellbinding site for SAR-CoV-2, poses twofold drug development problems. First, the role of ACE2 itself is still a matter of investigation, and no specific drugs are available targeting ACE2. Second, as a consequence of SARS-CoV-2 interaction with ACE2, there is an impairment of the renin-angiotensin system (RAS) involved in the functioning of vital organs like the heart, kidney, brain, and lungs. In developing antiviral drugs for COVID-19, ACE2, RNAdependent RNA polymerase (RdRp), and the specific enzymes involved in the viral and cellular gene expression have been the primary targets. SARS-CoV-2 being a new virus with unusually high mortality, there has been a need to get medicines in an emergency, and the drug repurposing has been a primary strategy. Considering extensive mortality and morbidity throughout the world, we have made a maiden attempt to discover the drugs interacting with RAS and identify the lead compounds from herbal plants using molecular docking. Both host ACE2 and viral RNA-dependent RNA polymerase (RdRp) and ORF8 appear to be the primary targets for the treatment of COVID-19. While the drug repurposing of currently approved drugs seems to be one strategy for the treatment of COVID-19, purposing phytochemicals may be another essential strategy for discovering lead compounds. Using in silico molecular docking, we have identified a few phytochemicals that may provide insights into designing herbal and synthetic therapeutics to treat COVID-19.

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“…Majorly, these studies have been performed using three datasets of different compounds, i.e., Food and Drug Administration (FDA) approved drugs 23,24 , previous main protease inhibitors database 25 , and natural products 5,26 , on the 3CL pro enzyme to recognise possible lead molecules. Considering the fast pace of SARS-CoV-2 pandemic travelled rapidly around the world, repurposing of antiviral small molecules derived from natural products are deliberated as an important therapeutic tactic for the treatment of this deadly virus, as they can be less toxic or minor side effects and cost effective 5,[26][27][28][29][30] .…”

Section: Introductionmentioning

confidence: 99%

Nature as a Treasure Trove for Anti-COVID-19: Luteolin and Naringenin from Indonesian Traditional Herbal Medicine Reveal Potential SARS-CoV-2 Mpro Inhibitors Insight from in Silico Studies

Prasetyo

Kusumaningsih²,

Firdaus³

2020

Preprint

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<div>Since the worldwide is currently facing the COVID-19 pandemic, there are no drugs or vaccines have been approved</div><div>for the treatment of SARS-CoV-2 infection. Therefore, there is an urgent need for in-depth research on emerging</div><div>human infectious coronaviruses. As part of our endeavour in combating this COVID-19 pandemic, in this paper, we</div><div>report on the discovery of an active antiviral small-molecule from Indonesian traditional herbal medicine used in Jamu</div><div>to inhibit 3CLpro of SARS-CoV-2 using in-silico approaches. As one of the mega biodiversity countries, Indonesia has</div><div>more than 1,180 species that can be prospected for medicine plants. Jamu, the Indonesian traditional herbal medicine,</div><div>is supposed to have similar potentials as those of traditional Chinese medicine (TCM). However, due to the lack of</div><div>scientific proof, Jamu is not recognised in the Guideline of COVID-19 Patients, particularly in Indonesia. Thus, in</div><div>this study, we performed virtual docking screening along with pharmacokinetic and DFT studies of selected 49</div><div>bioactive phytochemicals from several medicinal plants used in Jamu against the 3CLpro enzyme of SARS-CoV-2.</div><div>From the result, it was noted that from a set of 49 phytochemicals of medicinal plants used in Jamu, 2 phytochemicals,</div><div>i.e., Luteolin and Naringenin were identified as potential druggable inhibitors candidates of 3CLpro of SARS CoV-2.</div>

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Recognition of Natural Products as Potential Inhibitors of COVID-19 Main Protease (Mpro): In-Silico Evidences

Cited by 187 publications

References 62 publications

Anatomical Investigation and GC/MS Analysis of ‘Coco de Mer’,Lodoicea maldivica(Arecaceae)

Anatomical Investigation and GC/MS Analysis of ‘Coco de Mer’,Lodoicea maldivica(Arecaceae)

Current targets and drug candidates for prevention and treatment of SARS-CoV-2 (COVID-19) infection

Nature as a Treasure Trove for Anti-COVID-19: Luteolin and Naringenin from Indonesian Traditional Herbal Medicine Reveal Potential SARS-CoV-2 Mpro Inhibitors Insight from in Silico Studies

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