Rahul Singh

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Structural based study to identify new potential inhibitors for dual specificity tyrosine-phosphorylation- regulated kinase

Rahul Singh, Vijay Kumar Bhardwaj, Jatin Sharma, 2020, Comput. Methods Programs Biomed..

Discovery and in silico evaluation of aminoarylbenzosuberene molecules as novel checkpoint kinase 1 inhibitor determinants.

Vijay Kumar Bhardwaj, V. Bhardwaj, Rahul Singh, 2020, Genomics.

Design, synthesis and bio-evaluation of C-1 alkylated tetrahydro-β-carboline derivatives as novel antifungal lead compounds.

Rahul Singh, D. Salunke, I. K. Maurya, 2019, Bioorganic & medicinal chemistry letters.

Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations

Vijay Kumar Bhardwaj, V. Bhardwaj, Rahul Singh, 2022, Computers in Biology and Medicine.

Evaluation of acridinedione analogs as potential SARS-CoV-2 main protease inhibitors and their comparison with repurposed anti-viral drugs

Vijay Kumar Bhardwaj, V. Bhardwaj, Rahul Singh, 2020, Computers in Biology and Medicine.

Inhibition of the Staphylococcus aureus c-di-AMP cyclase DacA by direct interaction with the phosphoglucosamine mutase GlmM

P. Freemont, Rahul Singh, K. Thalassinos, 2019, PLoS pathogens.

Preprint Title Identification of a novel binding mechanism of quinoline based molecules with lactate dehydrogenase of Plasmodium falciparum Authors

V. Bhardwaj, Rahul Singh, R. Purohit, 2019 .

Structure of the human aminopeptidase XPNPEP3 and comparison of its in vitro activity with Icp55 orthologs: Insights into diverse cellular processes

Rahul Singh, R. D. Makde, B. Ghosh, 2017, The Journal of Biological Chemistry.

Computational targeting of allosteric site of MEK1 by quinoline‐based molecules

Vijay Kumar Bhardwaj, V. Bhardwaj, Rahul Singh, 2022, Cell biochemistry and function.

Quantitative structure activity relationship studies of novel hydrazone derivatives as α-amylase inhibitors with index of ideality of correlation

Rahul Singh, J. Sindhu, Parvin Kumar, 2020, Journal of biomolecular structure & dynamics.

Crystal structure of XCC3289 from Xanthomonas campestris: homology with the N-terminal substrate-binding domain of Lon peptidase.

Rahul Singh, R. D. Makde, Ashwani Kumar, 2020, Acta crystallographica. Section F, Structural biology communications.

Diverse chemical space of indoleamine-2,3-dioxygenase 1 (Ido1) inhibitors.

Rahul Singh, D. Salunke, 2020, European journal of medicinal chemistry.

Structure-Bioactivity Relationship for Thiophene Inhibitors of Polo-Like Kinase 1 (PLK1), a Potential Target in mansoni.

Brian, W. Zuercher, R. Neitz, 2015 .

Crystal structures and biochemical analyses of intermediate cleavage peptidase: role of dynamics in enzymatic function

Rahul Singh, R. D. Makde, Ashwani Kumar, 2019, FEBS letters.

A Comprehensive Review on Synthesis, Biological Profile and Photophysical Studies of Heterocyclic Compounds Derived from 2,3-diamino-1,4-naphthoquinone

Rahul Singh, Devender Singh, L. Narayan, 2022, Journal of Molecular Structure.

Kutkin, iridoid glycosides enriched fraction of Picrorrhiza kurroa promotes insulin sensitivity and enhances glucose uptake by activating PI3K/Akt signaling in 3T3-L1 adipocytes.

Rahul Singh, R. Purohit, Dinesh Kumar, 2022, Phytomedicine : international journal of phytotherapy and phytopharmacology.

Inhibition of nonstructural protein 15 of SARS‐CoV‐2 by golden spice: A computational insight

Vijay Kumar Bhardwaj, Rahul Singh, R. Purohit, 2022, Cell biochemistry and function.

An in-silico evaluation of different bioactive molecules of tea for their inhibition potency against non structural protein-15 of SARS-CoV-2

Sanjay Kumar, Rahul Singh, Jatin Sharma, 2020, Food Chemistry.

IDENTIFICATION OF NOVEL HIGH (cid:487) AFFINITY CYTOPLASMIC ASPARAGINYL (cid:487) TRNA SYNTHETASE INHIBITORS USING DOCKING AND MOLECULAR SIMULATION

Rahul Singh, Tazmeen Shirazi, 2016 .

IDENTIFICATION OF NOVEL HIGH-AFFINITY CYTOPLASMIC ASPARAGINYL-TRNA SYNTHETASE INHIBITORS USING DOCKING AND MOLECULAR SIMULATION

Rahul Singh, Tazmeen Shirazi, 2015 .

Microwave Assisted Groebke‐Blackburn‐Bienaymé Multicomponent Reaction to Synthesize Imidazo Fused Heterocycles via in‐situ Generated Isocyanides from N ‐formylamines: An Undergraduate Organic Laboratory Experiment

Rahul Singh, Manpreet Kaur, D. Salunke, 2021, Journal of Heterocyclic Chemistry.

Post‐Pictet‐Spengler Cyclization (PPSC): A Strategy to Synthesize Polycyclic β‐Carboline‐Derived Natural Products and Biologically Active N‐Heterocycles

Rahul Singh, D. Salunke, Chung‐Ming Sun, 2020 .

Computational analysis of protein-ligand interaction by targeting a cell cycle restrainer

Rahul Singh, R. Purohit, Rituraj Purohit, 2023, Comput. Methods Programs Biomed..

Identification of novel and selective agonists for ABA receptor PYL3.

Vijay Kumar Bhardwaj, Rahul Singh, Jatin Sharma, 2020, Plant physiology and biochemistry : PPB.

Identification of acridinedione scaffolds as potential inhibitor of DENV‐2 C protein: An in silico strategy to combat dengue

Vijay Kumar Bhardwaj, Rahul Singh, P. Das, 2022, Journal of cellular biochemistry.

Solid‐Supported Materials‐Based Synthesis of 2‐Substituted Benzothiazoles: Recent Developments and Sanguine Future

Rahul Singh, J. Sindhu, Parvin Kumar, 2021, ChemistrySelect.

Synthesis, molecular docking and QSAR study of thiazole clubbed pyrazole hybrid as α-amylase inhibitor

Rahul Singh, J. Sindhu, Parvin Kumar, 2019, Journal of biomolecular structure & dynamics.

Exploring biological efficacy of novel benzothiazole linked 2, 5-disubstituted-1, 3, 4-oxadiazole hybrids as efficient α-amylase inhibitors: Synthesis, characterization, inhibition, molecular docking, molecular dynamics and Monte Carlo based QSAR studies

Rahul Singh, J. Sindhu, Parvin Kumar, 2021, Comput. Biol. Medicine.

Identification of 11β-HSD1 inhibitors through enhanced sampling methods.

Vijay Kumar Bhardwaj, Rahul Singh, P. Das, 2022, Chemical communications.

Synthesis and Evaluation of Antiplasmodial Efficacy of β-Carboline Derivatives against Murine Malaria

Rahul Singh, D. Salunke, Varun Gorki, 2018, ACS omega.

Curcumin analogs exhibit anti-cancer activity by selectively targeting G-quadruplex forming c-myc promoter sequence.

Rahul Singh, A. Mishra, N. Jain, 2020, Biochimie.

Exploring the antiplasmodal efficacy of erucic acid and its derivative isolated from Thlaspi arvense D. C. (Brassicaceae)

Rahul Singh, D. Salunke, S. Kaur, 2021, South African Journal of Botany.

Identification of potential plant bioactive as SARS-CoV-2 Spike protein and human ACE2 fusion inhibitors

Vijay Kumar Bhardwaj, Rahul Singh, Jatin Sharma, 2021, Computers in Biology and Medicine.

New ecdysone receptor agonists: a computational approach for rational discovery of insecticides for crop protection

Vijay Kumar Bhardwaj, Rahul Singh, P. Das, 2021, Molecular Systems Design & Engineering.

Potential of turmeric-derived compounds against RNA‐dependent RNA polymerase of SARS‐CoV‐2: An in-silico approach

Vijay Kumar Bhardwaj, Rahul Singh, R. Purohit, 2021, Computers in Biology and Medicine.

Bioactive Molecules of Tea as Potential Inhibitors for RNA-Dependent RNA Polymerase of SARS-CoV-2

Vijay Kumar Bhardwaj, Sanjay Kumar, Rahul Singh, 2021, Frontiers in Medicine.

Identification of bioactive molecules from tea plant as SARS-CoV-2 main protease inhibitors

Vijay Kumar Bhardwaj, Sanjay Kumar, Rahul Singh, 2020, Journal of biomolecular structure & dynamics.

In-silico evaluation of bioactive compounds from tea as potential SARS-CoV-2 nonstructural protein 16 inhibitors

Vijay Kumar Bhardwaj, Sanjay Kumar, Rahul Singh, 2021, Journal of Traditional and Complementary Medicine.

Role of toll-like receptor 7/8 pathways in regulation of interferon response and inflammatory mediators during SARS-CoV2 infection and potential therapeutic options

Rahul Singh, C. Fletcher, D. Salunke, 2021, Biomedicine & Pharmacotherapy.

Identification of a novel binding mechanism of Quinoline based molecules with lactate dehydrogenase of Plasmodium falciparum

Vijay Kumar Bhardwaj, Rahul Singh, R. Purohit, 2019, Journal of biomolecular structure & dynamics.

Structure restoration and aggregate inhibition of V30M mutant transthyretin protein by potential quinoline molecules.

Vijay Kumar Bhardwaj, Rahul Singh, R. Purohit, 2023, International journal of biological macromolecules.

Identification of selective cyclin-dependent kinase 2 inhibitor from the library of pyrrolone-fused benzosuberene compounds: an in silico exploration

Vijay Kumar Bhardwaj, Rahul Singh, Jatin Sharma, 2021, Journal of biomolecular structure & dynamics.

Natural analogues inhibiting selective cyclin-dependent kinase protein isoforms: a computational perspective

Vijay Kumar Bhardwaj, Rahul Singh, P. Das, 2019, Journal of biomolecular structure & dynamics.

Structural basis for the unusual substrate specificity of unique two-domain M1 metallopeptidase.

Rahul Singh, Ashwani Kumar, Amit Kumar, 2020, International journal of biological macromolecules.

A computational approach for rational discovery of inhibitors for non-structural protein 1 of SARS-CoV-2

Vijay Kumar Bhardwaj, Rahul Singh, P. Das, 2021, Computers in Biology and Medicine.

Facile synthesis of C6‐substituted benz[4,5]imidazo[1,2‐a]quinoxaline derivatives and their anticancer evaluation

Rahul Singh, S. Malhotra, D. Salunke, 2021, Archiv der Pharmazie.

Screening and reckoning of potential therapeutic agents against DprE1 protein of Mycobacterium tuberculosis

Rahul Singh, R. Purohit, Sachin Kumar, 2022, Journal of Molecular Liquids.

Urease Inhibition and Structure‐Activity Relationship Study of Thiazolidinone‐, Triazole‐, and Benzothiazole‐Based Heterocyclic Derivatives: A Focus Review

Rahul Singh, Devender Singh, J. Sindhu, 2023, ChemistrySelect.

β-Carboline Derivatives Tackling Malaria: Biological Evaluation and Docking Analysis

Rahul Singh, D. Salunke, S. Kaur, 2020, ACS omega.

MDA5 disease variant M854K prevents ATP-dependent structural discrimination of viral and cellular RNA

Y. Modis, Rahul Singh, A. Herrero del Valle, 2021, Nature Communications.

MDA5 autoimmune disease variant M854K prevents ATP-dependent structural discrimination of viral and cellular RNA

Y. Modis, Rahul Singh, Alba Herrero del Valle, 2021 .

Parsing structural fragments of thiazolidin-4-one based α-amylase inhibitors: A combined approach employing in vitro colorimetric screening and GA-MLR based QSAR modelling supported by molecular docking, molecular dynamics simulation and ADMET studies

Rahul Singh, J. Sindhu, Parvin Kumar, 2023, Comput. Biol. Medicine.

Multi‐target approach against SARS‐CoV‐2 by stone apple molecules: A master key to drug design

Rahul Singh, R. Purohit, Rituraj Purohit, 2023, Phytotherapy research : PTR.

Thiazolidinedione-triazole conjugates: design, synthesis and probing of the α-amylase inhibitory potential.

Rahul Singh, H. Kumar, J. Sindhu, 2023, Future medicinal chemistry.

Crystal structures of pyrrolidone-carboxylate peptidase I from Deinococcus radiodurans reveal the mechanism of L-pyroglutamate recognition.

Rahul Singh, Amit Kumar, R. D. Makde, 2019, Acta crystallographica. Section D, Structural biology.

Modeling of N-well device and N-well field resistors

Rahul Kumar Singh, J. N. Roy, Rahul Singh, 2006 .

Crystal structure of aspartyl dipeptidase from Xenopus laevis revealed ligand binding induced loop ordering and catalytic triad assembly

Rahul Singh, R. D. Makde, B. Ghosh, 2021, Proteins.

α-amylase inhibition and in silico studies of novel naphtho[2,3-d]imidazole-4,9-dione linked N-acyl hydrazones.

Rahul Singh, J. Sindhu, Parvin Kumar, 2023, Future medicinal chemistry.

Phloretin and phlorizin mitigates inflammatory stress and alleviate adipose and hepatic insulin resistance by abrogating PPARγ S273-Cdk5 interaction in type 2 diabetic mice.

Rahul Singh, J. Chhimwal, Y. Padwad, 2023, Life sciences.

Inhibition of the Staphylococcus aureus c-di-AMP cyclase DacA by direct interaction with the phosphoglucosamine mutase GlmM

P. Freemont, Rahul Singh, K. Thalassinos, 2019, PLoS pathogens.