Rajnish Kumar

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Articles

Article: MOLECULAR DIVERSITY. 2024;28(4):2013-2031
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 ATT; Baidya ATK; Devi B; Salmon RR; Kumar R
Article: EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY. 2024;270:116356
Structure-based discovery of small molecule inhibitors of FKBP51-Hsp90 protein-protein interaction
Wang L; Kumar R; Winblad B; Pavlov PF
Article: MOLECULAR DIVERSITY. 2024;28(2):649-669
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: 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: 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; Langstroem B; agren H; Darreh-Shori T; 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 ATK; 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; Langstrom B; Bjorndahl 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; Langstrom 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; Langstrom 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; Langstrom 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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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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