Rajnish Kumar

Publikationer
Populärvetenskap och samverkan

Artiklar

Article: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS. 2024;42(1):509-527

Virtual screening and molecular dynamics simulation approach for the identification of potential multi-target directed ligands for the treatment of Alzheimer's disease.

Jangid K; Devi B; Sahoo A; Kumar V; Dwivedi AR; Thareja S; Kumar R; Kumar V
Article: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS. 2023;41(20):11262-11273

Molecular characterization of glutor-GLUT interaction and prediction of glutor's drug-likeness: implications for its utility as an antineoplastic agent.

Temre MK; Devi B; Singh VK; Goel Y; Yadav S; Pandey SK; Kumar R; Kumar A; Singh SM
Article: MOLECULAR DIVERSITY. 2023;:1-19

Artificial intelligence assisted identification of potential tau aggregation inhibitors: ligand- and structure-based virtual screening, in silico ADME, and molecular dynamics study.

Das B; Mathew AT; Baidya ATK; Devi B; Salmon RR; Kumar R
Article: ACS CHEMICAL NEUROSCIENCE. 2023;14(4):749-765

Mechanistic Insight into the Inhibition of Choline Acetyltransferase by Proton Pump Inhibitors.

Baidya ATK; Das B; Devi B; Långström B; Ågren H; Darreh-Shori T; Kumar R
Article: MOLECULAR DIVERSITY. 2023;:1-21

Integrated use of ligand and structure-based virtual screening, molecular dynamics, free energy calculation and ADME prediction for the identification of potential PTP1B inhibitors.

Devi B; Vasishta SS; Das B; Baidya ATK; Rampa RS; Mahapatra MK; Kumar R
Article: COMPUTATIONAL BIOLOGY AND CHEMISTRY. 2023;102:107807

Synthesis, biological evaluation and in silico studies of 2-aminoquinolines and 1-aminoisoquinolines as antimicrobial agents.

Vashistha A; Kumar S; Kirar S; Sharma N; Das B; Banerjee UC; Pawar SV; Kumar R; Yadav AK
Article: PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS. 2023;91(2):147-160

N-glycosylation induced changes in tau protein dynamics reveal its role in tau misfolding and aggregation: A microsecond long molecular dynamics study.

Mathew AT; Baidya ATK; Das B; Devi B; Kumar R
Article: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS. 2022;40(23):12472-12490

Structure-based virtual screening and molecular dynamics simulation for the identification of sphingosine kinase-2 inhibitors as potential analgesics.

Akhilesh; Baidya ATK; Uniyal A; Das B; Kumar R; Tiwari V
Article: APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY. 2022;194(12):6386-6406

Exploration of Novel Lichen Compounds as Inhibitors of SARS-CoV-2 Mpro: Ligand-Based Design, Molecular Dynamics, and ADMET Analyses.

Gupta A; Sahu N; Singh AP; Singh VK; Singh SC; Upadhye VJ; Mathew AT; Kumar R; Sinha RP
Article: MOLECULAR DIVERSITY. 2022;26(5):2375-2391

Urea-thiazole/benzothiazole hybrids with a triazole linker: synthesis, antimicrobial potential, pharmacokinetic profile and in silico mechanistic studies.

Poonia N; Lal K; Kumar A; Kumar A; Sahu S; Baidya ATK; Kumar R
Article: JOURNAL OF STEROID BIOCHEMISTRY AND MOLECULAR BIOLOGY. 2022;223:106150

Structure-based virtual screening for identification of potential non-steroidal LXR modulators against neurodegenerative conditions.

Deshwal S; Baidya AT; Kumar R; Sandhir R
Article: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES. 2022;23(11):6073

Allosteric Binding Sites of Aβ Peptides on the Acetylcholine Synthesizing Enzyme ChAT as Deduced by In Silico Molecular Modeling.

Baidya AT; Kumar A; Kumar R; Darreh-Shori T
Article: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS. 2022;40(8):3609-3625

Targeting SARS-CoV-2 main protease: structure based virtual screening, in silico ADMET studies and molecular dynamics simulation for identification of potential inhibitors.

Uniyal A; Mahapatra MK; Tiwari V; Sandhir R; Kumar R
Article: BIOORGANIC & MEDICINAL CHEMISTRY. 2022;56:116614

Structural modification aimed for improving solubility of lead compounds in early phase drug discovery.

Das B; Baidya ATK; Mathew AT; Yadav AK; Kumar R
Article: JOVE-JOURNAL OF VISUALIZED EXPERIMENTS. 2021;(173)

Studies of Chaperone-Cochaperone Interactions using Homogenous Bead-Based Assay.

Wang L; Bergkvist L; Kumar R; Winblad B; Pavlov PF
Article: BIOMEDICINE & PHARMACOTHERAPY. 2021;139:111525

Hydroxytyrosol as anti-parkinsonian molecule: Assessment using in-silico and MPTP-induced Parkinson's disease model.

Pathania A; Kumar R; Sandhir R
Article: ACS CHEMICAL NEUROSCIENCE. 2021;12(11):1948-1960

Tozasertib Attenuates Neuropathic Pain by Interfering with Aurora Kinase and KIF11 Mediated Nociception.

Uniyal A; Shantanu PA; Vaidya S; Belinskaia DA; Shestakova NN; Kumar R; Singh S; Tiwari V
Article: FUTURE MEDICINAL CHEMISTRY. 2021;13(5):457-485

Synthesis and studies of thiazolidinedione-isatin hybrids as α-glucosidase inhibitors for management of diabetes.

Kaur R; Kumar R; Dogra N; Kumar A; Yadav AK; Kumar M
Article: BIOCHEMICAL PHARMACOLOGY. 2020;182:114212

Esomeprazole reduces sperm motility index by targeting the spermic cholinergic machinery: A mechanistic study for the association between use of proton pump inhibitors and reduced sperm motility index.

Kumar A; Kumar R; Flanagan J; Långström B; Björndahl L; Darreh-Shori T
Article: ALZHEIMERS & DEMENTIA. 2020;16(7):1031-1042

Proton pump inhibitors act with unprecedented potencies as inhibitors of the acetylcholine biosynthesizing enzyme-A plausible missing link for their association with incidence of dementia.

Kumar R; Kumar A; Nordberg A; Långström B; Darreh-Shori T
Article: JOURNAL OF ALZHEIMERS DISEASE. 2020;73(2):695-705

Metal Binding by GMP-1 and Its Pyrimido [1, 2]benzimidazole Analogs Confirms Protection Against Amyloid-β Associated Neurotoxicity.

Kumar R; Pavlov PF; Winblad B
Article: FEBS OPEN BIO. 2018;8(11):1830-1843

In silico identification and biochemical characterization of the human dicarboxylate clamp TPR protein interaction network.

Bernadotte A; Kumar R; Winblad B; Pavlov PF
Article: EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY. 2018;155:263-274

Synthesis, crystal structure and antimicrobial potential of some fluorinated chalcone-1,2,3-triazole conjugates.

Yadav P; Lal K; Kumar L; Kumar A; Kumar A; Paul AK; Kumar R
Article: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS. 2018;36(5):1195-1211

In silico modelling and molecular dynamics simulation studies of thiazolidine based PTP1B inhibitors.

Mahapatra MK; Bera K; Singh DV; Kumar R; Kumar M
Article: MEDICINAL CHEMISTRY RESEARCH. 2018;27(2):476-487

Exploring sulfonate esters of 5-arylidene thiazolidine-2,4-diones as PTP1B inhibitors with anti-hyperglycemic activity

Mahapatra MK; Kumar R; Kumar M
Article: FRONTIERS IN MOLECULAR NEUROSCIENCE. 2018;11:327

Soluble Aβ42 Acts as Allosteric Activator of the Core Cholinergic Enzyme Choline Acetyltransferase.

Kumar A; Lana E; Kumar R; Lithner CU; Darreh-Shori T
Article: SCIENTIFIC REPORTS. 2017;7(1):16287

Discovery of novel choline acetyltransferase inhibitors using structure-based virtual screening.

Kumar R; Kumar A; Långström B; Darreh-Shori T
Article: SCIENTIFIC REPORTS. 2017;7(1):14288

Combined x-ray crystallography and computational modeling approach to investigate the Hsp90 C-terminal peptide binding to FKBP51.

Kumar R; Moche M; Winblad B; Pavlov PF
Article: MEDICINAL CHEMISTRY RESEARCH. 2017;26(6):1176-1183

N-alkylated thiazolidine-2,4-dione analogs as PTP1B inhibitors: synthesis, biological activity, and docking studies

Mahapatra MK; Kumar R; Kumar M
Article: BIOORGANIC CHEMISTRY. 2017;71:1-9

Synthesis, biological evaluation and in silico studies of 5-(3-methoxybenzylidene)thiazolidine-2,4-dione analogues as PTP1B inhibitors.

Mahapatra MK; Kumar R; Kumar M
Article: LETTERS IN DRUG DESIGN & DISCOVERY. 2016;13(9):869-878

Synthesis, Biological Evaluation and in silico Studies of Novel 5-aza-B-homo-3,5-secosteroids as Potential 5α-reductase Inhibitors

Kumar R; Chauhan P; Malla P; Mahapatra MK; Hartmann RW; Haupenthal J; Kumar M
Article: SCIENTIFIC REPORTS. 2016;6:31247

Novel ligands of Choline Acetyltransferase designed by in silico molecular docking, hologram QSAR and lead optimization.

Kumar R; Långström B; Darreh-Shori T
Article: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS. 2016;34(5):993-1007

Evaluation of potential flavonoid inhibitors of glyoxalase-I based on virtual screening and in vitro studies.

Yadav A; Kumar R; Sunkaria A; Singhal N; Kumar M; Sandhir R
Article: BIOORGANIC & MEDICINAL CHEMISTRY. 2016;24(4):779-788

Synthesis and biological evaluation of 3-tetrazolo steroidal analogs: Novel class of 5α-reductase inhibitors.

Aggarwal S; Mahapatra MK; Kumar R; Bhardwaj TR; Hartmann RW; Haupenthal J; Kumar M
Article: BRAIN. 2016;139(Pt 1):174-192

Amyloid-β peptides act as allosteric modulators of cholinergic signalling through formation of soluble BAβACs.

Kumar R; Nordberg A; Darreh-Shori T
Article: FITOTERAPIA. 2015;102:84-95

Zingerone silences quorum sensing and attenuates virulence of Pseudomonas aeruginosa.

Kumar L; Chhibber S; Kumar R; Kumar M; Harjai K
Article: MEDICINAL RESEARCH REVIEWS. 2014;34(6):1146-1167

Ramping glucosuria for management of type 2 diabetes mellitus: an emerging cynosure.

Malla P; Kumar R; Mahapatra MK; Kumar M
Article: MEDICINAL CHEMISTRY RESEARCH. 2014;23(6):2701-2711

In silico accounting of novel pyridazine analogues as h-PTP 1B inhibitors: pharmacophore modelling, atom-based 3D QSAR and docking studies

Mahapatra MK; Kumar R; Malla P; Kumar M
Article: MEDICINAL CHEMISTRY RESEARCH. 2014;23(2):927-938

A paradigm for development of novel PTP 1B inhibitors: Pharmacophore modelling, atom-based 3D-QSAR and docking studies

Malla P; Kumar R; Mattewal SK; Mahapatra MK; Kumar M
Article: MEDICINAL CHEMISTRY RESEARCH. 2013;22(10):4568-4580

Design of potent human steroid 5α-reductase inhibitors: 3D-QSAR CoMFA, CoMSIA and docking studies

Kumar R; Malla P; Verma A; Kumar M
Article: CHEMICAL BIOLOGY & DRUG DESIGN. 2013;82(1):71-80

Validation of formylchromane derivatives as protein tyrosine phosphatase 1B inhibitors by pharmacophore modeling, atom-based 3D-QSAR and docking studies.

Malla P; Kumar R; Kumar M
Article: LETTERS IN DRUG DESIGN & DISCOVERY. 2013;10(4):303-319

Pharmacophore Modeling, Atom Based 3D-QSAR and Docking Studies of Protein Tyrosine Phosphatase 1B Inhibitors

Malla P; Kumar R; Kumar M
Article: MEDICINAL CHEMISTRY RESEARCH. 2013;22(1):105-114

3D-QSAR CoMFA and CoMSIA studies for design of potent human steroid 5α-reductase inhibitors

Kumar R; Kumar M
Article: MEDICINAL CHEMISTRY RESEARCH. 2012;21(11):3646-3655

Pharmacological screening for anti-inflammatory, analgesic activity of pyrazolyl derivatives along with molecular docking studies

Kaushik D; Kumar R; Khan SA; Chawla G
Article: JOURNAL OF CHEMOMETRICS. 2012;26(11-12):576-584

Accounting of ligand-receptor interactions to explore and design novel architecture for PTP 1B inhibition: a legitimate approach

Malla P; Kumar R; Kumar M
Article: EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY. 2011;46(9):3543-3550

Synthesis, antibacterial evaluation and QSAR studies of 7-[4-(5-aryl-1,3,4-oxadiazole-2-yl)piperazinyl] quinolone derivatives.

Kumar R; Kumar A; Jain S; Kaushik D
Article: JOURNAL OF PHARMACY AND BIOALLIED SCIENCES. 2010;2(1):27-31

QSAR studies of benzofuran/benzothiophene biphenyl derivatives as inhibitors of PTPase-1B.

Kaushik D; Kumar R; Saxena AK
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Alla övriga publikationer

Review: CURRENT MEDICINAL CHEMISTRY. 2023;30(30):3404-3440

Free Fatty Acid Receptors (FFARs): Emerging Therapeutic Targets for the Management of Diabetes Mellitus.

Loona DPS; Das B; Kaur R; Kumar R; Yadav AK
Editorial comment: FUTURE MEDICINAL CHEMISTRY. 2022;14(20):1421-1424

The key new techniques in the medicinal chemist's toolkit to prioritize solubility during drug design.

Sahu P; Kumar R
Review: 3 BIOTECH. 2022;12(5):110

Deep learning tools for advancing drug discovery and development.

Nag S; Baidya ATK; Mandal A; Mathew AT; Das B; Devi B; Kumar R
Review: CELLS. 2021;10(10):2596

Targeting Chaperone/Co-Chaperone Interactions with Small Molecules: A Novel Approach to Tackle Neurodegenerative Diseases.

Wang L; Bergkvist L; Kumar R; Winblad B; Pavlov PF
Review: EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY. 2021;209:112915

Small molecule therapeutics for tauopathy in Alzheimer's disease: Walking on the path of most resistance.

Wang L; Bharti; Kumar R; Pavlov PF; Winblad B
Review: EXPERT OPINION ON DRUG DISCOVERY. 2013;8(8):1013-1027

Advances in the design and discovery of drugs for the treatment of prostatic hyperplasia.

Kumar R; Malla P; Kumar M
Review: MINI-REVIEWS IN MEDICINAL CHEMISTRY. 2013;13(5):697-705

Ezogabine: development and role in the management of epileptic seizures.

Verma A; Kumar R; Kumar M

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