scholarly journals Computational Search for Potential COVID-19 Drugs from FDA-Approved Drugs and Small Molecules of Natural Origin Identifies Several Anti-Virals and Plant Products

2020 ◽  
Author(s):  
Abhishek Sharma ◽  
Vikas Tiwari ◽  
Ramanathan Sowdhamini
Keyword(s):  
Molecular Dynamics ◽  
Small Molecules ◽  
Natural Origin ◽  
Drug Identification ◽  
The World ◽  
Computational Search ◽  
Simple Molecules ◽  
Human Coronaviruses ◽  
Approved Drugs ◽  
Fda Approved Drugs

<div>The world is facing COVID-19 pandemic at the present time, for which mild symptoms include fever and dry cough. In severe cases it could lead to pneumonia and ultimately death in some instances. The pathogen, SARS-CoV-2, is one of the human coronaviruses which was identified to infect humans first in December 2019. We have interrogated the capacity to repurpose around 2300 FDA-approved drugs and more than 300,000 small molecules of natural origin towards drug identification through virtual screening and molecular dynamics. Interestingly, we observed simple molecules like lactose, previously known anti-virals and few secondary metabolites of plants as promising hits.</div><div><br></div><div></div>

scholarly journals Computational Search for Potential COVID-19 Drugs from FDA-Approved Drugs and Small Molecules of Natural Origin Identifies Several Anti-Virals and Plant Products

2020 ◽  
Author(s):  
Abhishek Sharma ◽  
Vikas Tiwari ◽  
Ramanathan Sowdhamini
Keyword(s):  
Molecular Dynamics ◽  
Small Molecules ◽  
Natural Origin ◽  
Drug Identification ◽  
The World ◽  
Computational Search ◽  
Simple Molecules ◽  
Human Coronaviruses ◽  
Approved Drugs ◽  
Fda Approved Drugs

<div>The world is facing COVID-19 pandemic at the present time, for which mild symptoms include fever and dry cough. In severe cases it could lead to pneumonia and ultimately death in some instances. The pathogen, SARS-CoV-2, is one of the human coronaviruses which was identified to infect humans first in December 2019. We have interrogated the capacity to repurpose around 2300 FDA-approved drugs and more than 300,000 small molecules of natural origin towards drug identification through virtual screening and molecular dynamics. Interestingly, we observed simple molecules like lactose, previously known anti-virals and few secondary metabolites of plants as promising hits.</div><div><br></div><div></div>

scholarly journals Emerging Therapeutic Modalities against COVID-19

2020 ◽  
Vol 13 (8) ◽  
pp. 188 ◽  
Author(s):  
Shipra Malik ◽  
Anisha Gupta ◽  
Xiaobo Zhong ◽  
Theodore P. Rasmussen ◽  
Jose E. Manautou ◽  
...  
Keyword(s):  
Clinical Trials ◽  
Small Molecules ◽  
Therapeutic Interventions ◽  
Pharmaceutical Companies ◽  
The Novel ◽  
Comprehensive Overview ◽  
Therapeutic Modalities ◽  
Academic Researchers ◽  
Approved Drugs ◽  
Fda Approved Drugs

The novel SARS-CoV-2 virus has quickly spread worldwide, bringing the whole world as well as the economy to a standstill. As the world is struggling to minimize the transmission of this devastating disease, several strategies are being actively deployed to develop therapeutic interventions. Pharmaceutical companies and academic researchers are relentlessly working to investigate experimental, repurposed or FDA-approved drugs on a compassionate basis and novel biologics for SARS-CoV-2 prophylaxis and treatment. Presently, a tremendous surge of COVID-19 clinical trials are advancing through different stages. Among currently registered clinical efforts, ~86% are centered on testing small molecules or antibodies either alone or in combination with immunomodulators. The rest ~14% of clinical efforts are aimed at evaluating vaccines and convalescent plasma-based therapies to mitigate the disease's symptoms. This review provides a comprehensive overview of current therapeutic modalities being evaluated against SARS-CoV-2 virus in clinical trials.

scholarly journals Virtual Screening of FDA Approved Drugs Against Nsp15 Endoribonuclease from SARS CoV-2

2020 ◽  
Author(s):  
Althaf Shaik ◽  
Nalini Natarajan ◽  
Sivapriya Kirubakaran ◽  
Vijay Thiruvenkatam
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Virtual Screening ◽  
Computational Approach ◽  
Important Target ◽  
Structure Solution ◽  
Wet Lab ◽  
Approved Drugs ◽  
Dynamics Simulations ◽  
Fda Approved Drugs

<p>This manuscript shows a detailed computational approach of carefully curated drugs that can potentially act against Nsp15, an endoribonuclease necessary for SARS-CoV2 multiplication. In our work, we have considered maximum resources available on Nsp15 including the recent crystal structure solution of the protein. Owing to the increase in demand for a cure for COVID-19, we have attempted to virtually screen an important target of SARS-CoV2 using the pre-existing FDA approved drugs. The main advantage of our work is our multi-step approach in validating our hits. We have performed initial High Throughput Virtual Screening (HTVS) of 2910 drugs. The top 20 hits were subjected to rigorous molecular docking and molecular dynamics simulations yielding a final number of 5 potential hits. In this global emergency, we have made a humble yet critical attempt by undertaking this work; we hope that our work once published may be of help in carrying out appropriate wet-lab work. </p><p></p>We declare that this manuscript is original, has not been published before and is not currently being considered for publication elsewhere."

scholarly journals Virtual Screening of FDA Approved Drugs Against Nsp15 Endoribonuclease from SARS CoV-2

2020 ◽  
Author(s):  
Althaf Shaik ◽  
Nalini Natarajan ◽  
Sivapriya Kirubakaran ◽  
Vijay Thiruvenkatam
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Virtual Screening ◽  
Computational Approach ◽  
Important Target ◽  
Structure Solution ◽  
Wet Lab ◽  
Approved Drugs ◽  
Dynamics Simulations ◽  
Fda Approved Drugs

<p>This manuscript shows a detailed computational approach of carefully curated drugs that can potentially act against Nsp15, an endoribonuclease necessary for SARS-CoV2 multiplication. In our work, we have considered maximum resources available on Nsp15 including the recent crystal structure solution of the protein. Owing to the increase in demand for a cure for COVID-19, we have attempted to virtually screen an important target of SARS-CoV2 using the pre-existing FDA approved drugs. The main advantage of our work is our multi-step approach in validating our hits. We have performed initial High Throughput Virtual Screening (HTVS) of 2910 drugs. The top 20 hits were subjected to rigorous molecular docking and molecular dynamics simulations yielding a final number of 5 potential hits. In this global emergency, we have made a humble yet critical attempt by undertaking this work; we hope that our work once published may be of help in carrying out appropriate wet-lab work. </p><p></p>We declare that this manuscript is original, has not been published before and is not currently being considered for publication elsewhere."

Drug discovery of small molecules for the treatment of COVID-19: A review on clinical studies

2020 ◽  
Vol 21 ◽  
Author(s):  
Bharat Goel ◽  
Nivedita Bhardwaj ◽  
Nancy Tripathi ◽  
Shreyans K. Jain
Keyword(s):  
Small Molecules ◽  
Clinical Studies ◽  
Ebola Virus ◽  
Viral Infections ◽  
New Drugs ◽  
Zoonotic Virus ◽  
Traditional Medicines ◽  
Novel Coronavirus ◽  
Approved Drugs ◽  
Fda Approved Drugs

: Recently, a sudden outbreak of novel coronavirus disease (COVID-19) was caused by a zoonotic virus known as severe acute respiratory syndrome coronavirus (SARS-CoV-2). It has caused pandemic situations around the globe and affecting the lives of millions of people. So far, no drug has been approved for the treatment of SARS-CoV-2 infected patients. As of now, more than 1000 clinical trials are going on for repurposing of FDA approved drugs and for evaluating the safety & efficiency of experimental antiviral molecules to combat COVID-19. Since the development of new drugs may require months to years to reach the market, this review focusses on the potentials of existing small molecule FDA approved drugs and the molecules already in the clinical pipeline against viral infections like HIV, hepatitis B, Ebola virus, and other viruses of coronavirus family (SARS-CoV and MERS-CoV). The review also discusses the natural products and traditional medicines in clinical studies against COVID-19. Currently, 1978 studies are active, 143 completed and 4 posted results (as on June 13, 2020) on clinicaltrials.gov.

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