scholarly journals A phytochemical-based medication search for the SARS-CoV-2 infection by molecular docking models towards spike glycoproteins and main proteases

RSC Advances ◽  
2021 ◽  
Vol 11 (20) ◽  
pp. 12003-12014
Author(s):  
Anju Choorakottayil Pushkaran ◽  
Prajeesh Nath EN ◽  
Anu R. Melge ◽  
Rammanohar Puthiyedath ◽  
C. Gopi Mohan
Keyword(s):  
Molecular Docking ◽  
Medicinal Plants ◽  
Viral Infection ◽  
Bioactive Phytochemicals

Identifying best bioactive phytochemicals from different medicinal plants using molecular docking techniques demonstrates a potential pre-clinical compound discovery against SARS-CoV-2 viral infection.

scholarly journals Prediction of Anti-COVID 19 Therapeutic Power of Medicinal Moroccan Plants Using Molecular Docking

2021 ◽  
Vol 15 ◽  
pp. 117793222110091
Author(s):  
Badreddine Nouadi ◽  
Abdelkarim Ezaouine ◽  
Mariame El Messal ◽  
Mohamed Blaghen ◽  
Faiza Bennis ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Medicinal Plants ◽  
Drug Target ◽  
Cost Effective ◽  
Current Medical Research ◽  
New Drugs ◽  
Binding Affinities ◽  
Global Public Health ◽  
Public Health Challenge ◽  
Ucsf Chimera

The emerging pathogen SARS-CoV2 causing coronavirus disease 2019 (COVID-19) is a global public health challenge. To the present day, COVID-19 had affected more than 40 million people worldwide. The exploration and the development of new bioactive compounds with cost-effective and specific anti-COVID 19 therapeutic power is the prime focus of the current medical research. Thus, the exploitation of the molecular docking technique has become essential in the discovery and development of new drugs, to better understand drug-target interactions in their original environment. This work consists of studying the binding affinity and the type of interactions, through molecular docking, between 54 compounds from Moroccan medicinal plants, dextran sulfate and heparin (compounds not derived from medicinal plants), and 3CLpro-SARS-CoV-2, ACE2, and the post fusion core of 2019-nCoV S2 subunit. The PDB files of the target proteins and prepared herbal compounds (ligands) were subjected for docking to AutoDock Vina using UCSF Chimera, which provides a list of potential complexes based on the criteria of form complementarity of the natural compound with their binding affinities. The results of molecular docking revealed that Taxol, Rutin, Genkwanine, and Luteolin-glucoside have a high affinity with ACE2 and 3CLpro. Therefore, these natural compounds can have 2 effects at once, inhibiting 3CLpro and preventing recognition between the virus and ACE2. These compounds may have a potential therapeutic effect against SARS-CoV2, and therefore natural anti-COVID-19 compounds.

scholarly journals The Study of Potential Antiviral Compounds from Indonesian Medicinal Plants as Anti-COVID-19 with Molecular Docking Approach

2021 ◽  
Vol 1 (1) ◽  
pp. 32-39
Author(s):  
Baiq Ressa Puspita Rizma ◽  
Agus Dwi Ananto ◽  
Anggit Listyacahyani Sunarwidhi
Keyword(s):  
Molecular Docking ◽  
Medicinal Plants ◽  
Virus Disease ◽  
Molecular Study ◽  
Ant System ◽  
Docking Score ◽  
Docking Approach ◽  
Rapid Transmission ◽  
Potent Drug ◽  
Potential Inhibitors

Corona Virus Disease 2019 (COVID-19) is a new strain of coronavirus called SARS-CoV-2, which was identified in Wuhan, China, in December 2019. The rapid transmission of COVID-19 from human to human forced researchers to find a potent drug by setting aside the time-consuming traditional method in drug development. The molecular docking approach is one a reliable method to screening compound from chemical drug or by finding a compound from Indonesian herbal plants. The present study aimed to assess the potency of compounds from five medicinal plants as potential inhibitors of PLpro and 3CLpro from SARS-CoV-2 using molecular study. The molecular docking was performed using Protein-Ligand Ant System (PLANTS) to analyze the potential compounds by the docking score. Remdesivir triphosphate was used as a standard for the comparison of the test compounds. The docking score obtained from the docking of PLpro with native ligand, remdesivir triphosphate, curcumin, demethoxycurcumin, bisdemethoxycurcumin, luteolin, apigenin, quercetin, kaempferol, formononetin-7-O-glucuronide, andrographolide, and neoandrographolide were -111.441, -103.827, -103.609, -102.363, -100.27, -79.6655, -78.6901, -80.9337, -79.4686, -82.1124, -79.1789, and -97.2452, respectively. Meanwhile, docking score with 3CLpro for the same ligand were -64.0074, -86.1811, -81.428, -87.1625, -78.2899, -73.4345, -70.3368, -71.5539, -68.4321, -72.0154, -75.9777, and -93.7746. The docking score data suggest that curcumin was the most potential as a PLpro inhibitor, while neoandrographolide was the best as a 3CLpro inhibitor.

scholarly journals Molecular docking and ADME-toxicity studies of potential compounds of medicinal plants grown in Indonesia as an anti-rheumatoid arthritis

2017 ◽  
Author(s):  
Rizki Awaluddin ◽  
Wildan Khairi Muhtadi ◽  
Lutfi Chabib ◽  
Zullies Ikawati ◽  
Ronny Martien ◽  
...  
Keyword(s):  
Rheumatoid Arthritis ◽  
Molecular Docking ◽  
Medicinal Plants ◽  
Toxicity Studies

scholarly journals Computational Screening of Phytochemicals from Medicinal plants as COVID-19 Inhibitors

2020 ◽  
Author(s):  
Alisha Khandelwal ◽  
Tripti Sharma
Keyword(s):  
Molecular Docking ◽  
Medicinal Plants ◽  
Drug Development ◽  
Binding Affinity ◽  
Bioactive Compound ◽  
Docking Studies ◽  
Computational Screening ◽  
Natural Inhibitor ◽  
Almost All ◽  
High Binding Affinity

<p>In this research a dataset of plant based bioactive compound was developed. A total of 101 phytochemicals were selected, virtually designed and its binding affinity with ACE enzyme was studied by molecular docking. Human ACE related carboxypeptidase and complex (PDB ID: 1R42) and (PDB ID: 6CS2) were selected for molecular docking studies as corona virus binds to ACE2 to enter into the host cell. Docking score results revealed that almost all selected phytochemicals binds to the pocket of the human ACE protein with high binding affinity and the scores were compared with chloroquine and hydroxychloroquine. The drug likeliness and ADMET analysis of all the screened compounds were performed. Two potential compound 6-α-acetoxygedunin and echitamine exhibited optimum binding with both the receptor.These phytochemicals can serve as lead molecule for further optimization and drug development against COVID-19. Therefore, it is predicted that the insights in the present study could be regarded valuable towards development of natural inhibitor of this virus.</p>

scholarly journals Molecular docking analysis of COX-2 for potential inhibitors

2020 ◽  
Vol 16 (10) ◽  
pp. 753-758
Author(s):  
Jayaraman Selvaraj ◽  
Keyword(s):  
Breast Cancer ◽  
Molecular Docking ◽  
Medicinal Plants ◽  
Cyclooxygenase 2 ◽  
Docking Analysis ◽  
Natural Alkaloid ◽  
Cox 2 ◽  
Potential Inhibitors ◽  
Molecular Docking Analysis

Cyclooxygenase-2 (COX-2) is liked with breast cancer. Therefore, it is of interest to design and develop new yet effective compounds against COX-2 from medicinal plants such as the natural alkaloid compounds. We document the optimal binding features of aristolochicacid with COX-2 protein for further consideration.

scholarly journals 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

2020 ◽  
Author(s):  
Wahyu Prasetyo ◽  
Triana Kusumaningsih ◽  
Maulidan Firdaus
Keyword(s):  
Chinese Medicine ◽  
Herbal Medicine ◽  
Traditional Chinese Medicine ◽  
Medicinal Plants ◽  
Small Molecule ◽  
In Silico ◽  
Dft Studies ◽  
Traditional Herbal Medicine ◽  
In Silico Studies ◽  
Bioactive Phytochemicals

<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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