Identification of FDA approved drugs and nucleoside analogues as potential SARS-CoV-2 A1pp domain inhibitor: An in silico study

Despite the fact that COVID-19 vaccines are already available on the market, there have not been any effective FDA-approved drugs to treat this disease. There are several already known drugs that through drug repositioning have shown an inhibitory activity against SARS-CoV-2 RNA-dependent RNA polymerase. These drugs are included in the family of nucleoside analogues. In our efforts, we synthesized a group of new nucleoside analogues, which are modified at the sugar moiety that is replaced by a quinazoline entity. Different nucleobase derivatives are used in order to increase the inhibition. Five new nucleoside analogues were evaluated with in vitro assays for targeting polymerase of SARS-CoV-2.

Download Full-text

In Silico Modeling of FDA-Approved Drugs for Discovery of Therapies Against Neglected Diseases: A Drug Repurposing Approach

In Silico Drug Design ◽

10.1016/b978-0-12-816125-8.00021-3 ◽

2019 ◽

pp. 625-648 ◽

Cited By ~ 2

Author(s):

Carolina L. Belllera ◽

María L. Sbaraglini ◽

Lucas N. Alberca ◽

Juan I. Alice ◽

Alan Talevi

Keyword(s):

In Silico ◽

Drug Repurposing ◽

Neglected Diseases ◽

In Silico Modeling ◽

Approved Drugs ◽

Fda Approved Drugs

Download Full-text

In silico drug repurposing of FDA-approved drugs to predict new inhibitors for drug resistant T315I mutant and wild-type BCR-ABL1: A virtual screening and molecular dynamics study

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2017.04.005 ◽

2017 ◽

Vol 74 ◽

pp. 234-240 ◽

Cited By ~ 7

Author(s):

Farzin Sohraby ◽

Milad Bagheri ◽

Masoud Aliyar ◽

Hassan Aryapour

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

In Silico ◽

Drug Repurposing ◽

Drug Resistant ◽

Wild Type ◽

Approved Drugs ◽

Fda Approved Drugs

Download Full-text

In Silico Modeling of FDA-Approved Drugs for Discovery of Anticandida Agents: A Drug-Repurposing Approach

In Silico Drug Design ◽

10.1016/b978-0-12-816125-8.00016-x ◽

2019 ◽

pp. 463-526 ◽

Cited By ~ 1

Author(s):

Sohini Chakraborti ◽

Gayatri Ramakrishnan ◽

Narayanaswamy Srinivasan

Keyword(s):

In Silico ◽

Drug Repurposing ◽

In Silico Modeling ◽

Approved Drugs ◽

Fda Approved Drugs

Download Full-text

Repurposing of FDA-Approved Drugs against Mycobacterium tuberculosis Target MMA4 and CmaA2

Biointerface Research in Applied Chemistry ◽

10.33263/briac116.1468814696 ◽

2021 ◽

Vol 11 (6) ◽

pp. 14688-14696

Keyword(s):

Mycobacterium Tuberculosis ◽

Bacterial Infections ◽

Clinical Manifestations ◽

Mycolic Acid ◽

Causative Organism ◽

In Silico Study ◽

Latent Tb ◽

Approved Drugs ◽

Fda Approved Drugs ◽

Tuberculosis Disease

Tuberculosis (TB) is one of the most dreadful and deadliest diseases, killing millions annually. Its causative organism is a bacterium called Mycobacterium tuberculosis which primarily attacks the lungs. Tuberculosis can be classified as latent and active based on the presence/absence of the clinical manifestations. Also known as active TB, pulmonary TB is characterized by extreme infection, whereas in latent TB, no infection or symptom is seen. In this in silico study, we focus on the molecular docking-based virtual screening of 10 FDA-approved drugs which already used to treat bacterial infections against target methoxy mycolic acid synthase 4 (MMA4) and cyclopropane mycolic acid synthase (CmaA2). Drug-resistant TB is the most challenging factor for the design and formulation of anti-tuberculosis drugs. Mycolic acid plays a crucial role in the pathogenesis of TB and, therefore, can be an extremely valuable target. Based on a study conducted on mice, by rendering the hma genes (MMA4 and cmaA) inactive, no synthesis of mycolic acid is observed. The binding energy scores of each ligand docked against the target shows the affinity that happens against the Tuberculosis disease.

Download Full-text

Drug Repurposing Commonly Against Dengue Virus Capsid and SARS-CoV-2 Nucleocapsid: An in Silico Approach

10.26434/chemrxiv.12611861.v2 ◽

2020 ◽

Author(s):

Debica Mukherjee ◽

Rupesh Roy ◽

UPASANA RAY

Keyword(s):

Dengue Virus ◽

Capsid Protein ◽

In Silico ◽

Rna Binding ◽

Drug Repurposing ◽

Virus Capsid ◽

Approved Drugs ◽

Full Swing ◽

Fda Approved Drugs ◽

Virus Capsid Protein

In the middle of SARS-CoV-2 pandemic, dengue virus (DENV) is giving a silent warning as the season approaches nearer. There is no specific antiviral against DENV for use in the clinics. Thus, considering these facts we can potentially face both these viruses together increasing the clinical burden. The search for anti-viral drugs against SARS-CoV-2 is in full swing and repurposing of already ‘in-use’ drugs against other diseases or COVID-19 has drawn significant attention. Earlier we had reported few FDA approved anti-viral and anti-microbial drugs that could be tested for binding with SARS-CoV-2 nucleocapsid N terminal domain. We explored the possibility of interactions of the drugs screened for SARS-CoV2 with Dengue virus capsid protein. We report five FDA approved drugs that were seen to be docking onto the SARS-CoV-2 nucleocapsid RNA binding domain, also docking well with DENV capsid protein on the RNA binding site and/or the capsid’s membrane fusion domain. Thus, the present study proposes these five drugs as common antiviral candidates against both SARS-CoV-2 and DENV although the in silico study is subject to further validations.

Download Full-text