Drug Repurposing Approach for Developing Novel Therapy Against Mupirocin-Resistant<i>Staphylococcus aureus</i>

Mujwar, Somdutt; Deshmukh, Rohitas; Harwansh, Ranjit K.; Gupta, Jeetendra Kumar; Gour, Alekh

doi:10.1089/adt.2019.944

Cited by 42 publications

(39 citation statements)

References 35 publications

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“…Thus, to assure the broad spectrum of action of the designed viral spike protein inhibitors against these wild variants, mutations were created in the original spike protein model of SARS-CoV-2 by using Swiss PDB Viewer (SPDBV) followed by energy minimization by using the AMBER force field. This energy minimized structure model of the wild-type triple mutant variant of the SARS-CoV-2 spike protein was further used to develop potential viral entry inhibitors [ 8 ]. Virtual Screening …”

Section: Methodsmentioning

confidence: 99%

“…These mutational changes in the genomic sequence of the pathogen resulting in alterations in most of the viral structural and functional proteins which are supposed to be important drug targets. Structural change in the viral drug targets results in the development of pathogenic resistance to existing as well as upcoming therapies [ 8 ].…”

Section: Introductionmentioning

confidence: 99%

“…Computational screening of approved drugs against a specific pathophysiological target involved in a disease condition can be highly beneficial in the identification of potential leads to developing newer therapeutics against a new disease in a shorter time [ 4 , 11 ]. Computational drug repurposing saves a lot of time as we only have to consider the binding affinity of the ligand molecules against a specific receptor as the approved drugs are already established for their pharmacokinetics and toxicity profile [ 4 , 8 ].…”

Section: Introductionmentioning

confidence: 99%

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Computational repurposing of tamibarotene against triple mutant variant of SARS-CoV-2

Mujwar

2021

Computers in Biology and Medicine

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The outbreak of the triple mutant strain of severe acute respiratory syndrome coronavirus-2 (SARS-COV-2) was more virulent and pathogenic than its original strain. The viral triple mutant strain of SARS-COV-2 is extremely adaptive and increases penetrability into the host. The triple mutant viral strain was first reported in Brazil and South Africa and then communicated to different countries responsible for the second wave of the coronavirus disease (COVID-19) global pandemic with a high mortality rate. The reported genomic mutations are responsible for the alterations in the viral functional and structural proteins, causing the ineffectiveness of the existing antiviral therapy targeting these proteins. Thus, in current research, molecular docking simulation-based virtual screening of a ligand library consisting of FDA-approved existing drugs followed by molecular dynamics simulation-based validation of leads was performed to develop a potent inhibitor molecule for the triple mutant viral strain SARS-CoV-2. Based on the safety profile, tamibarotene was selected as a safe and effective drug candidate for developing therapy against the triple mutant viral spike protein of SARS-CoV-2.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Computational repurposing of tamibarotene against triple mutant variant of SARS-CoV-2

Mujwar

2021

Computers in Biology and Medicine

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“…The force field predicts the binding energy of the ligand by allowing the integration of the intra-molecular energies by evaluating the energetics for their bound and unbound states on the basis of a comprehensive thermodynamic model. The docking parameter file (DPF) consists of various parameters required to perform docking of each ligand molecule [ 12 , 17 ].…”

Section: Methodsmentioning

confidence: 99%

“…In silico approaches are used to analyze, integrate, and administer large-scale information derived from scientific data. Computational drug repositioning adds a systematic and rational solution for perceiving treatment options correlated to conventional drugs [ 12 , 13 ].…”

Section: Introductionmentioning

confidence: 99%

Repurposing metocurine as main protease inhibitor to develop novel antiviral therapy for COVID-19

Jain

Mujwar

2020

Struct Chem

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The outbreak of severe acute respiratory syndrome coronavirus-2 is causing a serious disaster through coronavirus disease-19 (COVID-19) around the globe. A large segment of the population from every corner of the world is already infected with this dreadful pathogen with a high mortality rate. These numbers are increasing drastically causing a situation of a global pandemic. Although after the continuous scientific efforts, we are still not having any specific drug or vaccine for the SARS-CoV-2 pathogen to date and there is an urgent need to develop a newer therapy to counter the COVID-19 global pandemic. Thus, in the current study, a framework for computational drug repurposing is established, and based on their safety profile, metocurine was chosen as a safe and effective drug candidate for developing therapy against the viral Mpro enzyme of SARS-CoV-2 for the treatment of COVID-19.

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Application of Artificial Intelligence in Drug Design and Development

Mujwar,

Shah

2023

Sustainable Approaches in Pharmaceutical Sciences

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Drug Repurposing Approach for Developing Novel Therapy Against Mupirocin-ResistantStaphylococcus aureus

Cited by 42 publications

References 35 publications

Computational repurposing of tamibarotene against triple mutant variant of SARS-CoV-2

Computational repurposing of tamibarotene against triple mutant variant of SARS-CoV-2

Repurposing metocurine as main protease inhibitor to develop novel antiviral therapy for COVID-19

Application of Artificial Intelligence in Drug Design and Development

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