Nagendra Singh

Dr. Nagendra Singh

Gautam Buddha University
orcid

Research Focus & Metrics

Academic Career Length

26Years (2001-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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1 February 2008 in Journal of Molecular Biology
Verified
Journal Article
Closed access
ASAmit Kumar Singh
Amit Kumar Singh
Nagendra SinghNagendra Singh
Nagendra Singh
SSSujata Sharma
Sujata Sharma
SSS. Baskar Singh
S. Baskar Singh
PKPunit Kaur
Punit Kaur
TSTej P. Singh
Tej P. Singh

16 October 2018 in ACS Infectious Diseases
Verified
Journal Article
Closed access
SLSurabhi Lavania
Surabhi Lavania
RDRitu Das
Ritu Das
ADAbhijeet Dhiman
Abhijeet Dhiman
VMVithal Prasad Myneedu
Vithal Prasad Myneedu
AVAjoy Verma
Ajoy Verma
JTJaya Sivaswami Tyagi
Jaya Sivaswami Tyagi

1 July 2015 in Drug Discovery Today
Verified
Journal Article
Closed access
ADAvaneesh K. Dwivedi
Avaneesh K. Dwivedi
VGVaishali Gurjar
Vaishali Gurjar
SKSanjit Kumar
Sanjit Kumar
Nagendra SinghNagendra Singh
Nagendra Singh

1 January 2009 in Biophysical Journal
Verified
Journal Article
Closed access
ASA.K. Singh
A.K. Singh
Nagendra SinghNagendra Singh
Nagendra Singh
SSSujata Sharma
Sujata Sharma
KSKouichirou Shin
Kouichirou Shin
MTMitsunori Takase
Mitsunori Takase
TSTej Singh
Tej Singh

1 September 2007 in Journal of Molecular Biology
Verified
Journal Article
Closed access
MSM. Selvaraj
M. Selvaraj
SRSiddhartha Roy
Siddhartha Roy
Nagendra SinghNagendra Singh
Nagendra Singh
RSR. Sangeetha
R. Sangeetha
UVUmesh Varshney
Umesh Varshney
MVM. Vijayan
M. Vijayan

9 June 2020 in Journal of Biomolecular Structure and Dynamics
Verified
Journal Article
Closed access
ACAnshuman Chandra
Anshuman Chandra
VGVaishali Gurjar
Vaishali Gurjar
IQImteyaz Qamar
Imteyaz Qamar
Nagendra SinghNagendra Singh
Nagendra Singh
SARS-CoV-2 is causative agent of COVID 19, which is responsible for severe social and economic disruption globally. Lack of vaccine or antiviral drug with clinical efficacy suggested that drug repurposing approach may provide a quick therapeutic solution to COVID19. Nonstructural Protein-15 (NSP15) encodes for an uridylate-specific endoribonuclease (EndoU) enzyme, essential for virus life cycle and an attractive target for drug development. We have performed in silico based virtual screening of FDA approved compounds targeting EndoU in search of COVID19 drugs from commercially available approved molecules. Two drugs Glisoxepide and Idarubicin used for treatment for diabetes and leukemia respectively were selected as stronger binder of EndoU. Both the drugs bound to the active site of the viral endonuclease by forming attractive intermolecular interactions with catalytically essential amino acid residues, His235, His250 and Lys290. Molecular dynamics simulation studies showed stable conformation dynamics upon drugs binding to endoU. The binding free energies for Glisoxepide and Idarubicin were calculated to be -141 ± 11 and -136 ± 16 kJ/mol respectively. The IC50 were predicted to be 9.2µM and 30µM for Glisoxepide and Idarubicin respectively. Comparative structural analysis showed the stronger binding of EndoU to Glisoxepide and Idarubicin than uridine monophosphate (UMP). Surface area calculations showed buried are of 361.8Å2 by Glisoxepide which is almost double of the area occupied by UMP suggesting stronger binding of the drug than the ribonucleotide. However, further studies on these drugs for evaluation of their clinical efficacy and dose formulations may be required, which may provide a quick therapeutic option to treat COVID-19. Abbreviation: COVID-19: Coronavirus Disease 2019; PCA: Principal Component Analysis; MD: Molecular Dynamics; MM/PBSA: Molecular Mechanics Poisson-Boltzmann Surface Area; nCoV: Novel Coronavirus; PME: Particle-Mesh Ewald; RMSD: Root Mean Square Deviations; RMSF: Root Mean Square Fluctuations; SARS-CoV-2: Severe Acute Respiratory Syndrome-Coronavirus-2; SASA: Solvent Accessible Surface Area; SPC: Simple Point Charge