R. Rathore

发表

Advances in binding free energies calculations: QM/MM-based free energy perturbation method for drug design.

Allam Appa Rao, A. A. Rao, M Sumakanth, 2013, Current pharmaceutical design.

Statistical descriptors to measure the effectiveness of hydrogen bonding groups and an example of ether oxygen

K. Sathiyanarayanan, R. Rathore, Y. Alekhya, 2011 .

Synthesis and Characterization of Nanocomposites for Drug Delivery Applications

S. Tiwari, Nikhil Thakur, R. Rathore, 2016 .

An in silico approach to identify potential medicinal plants for treating Alzheimer disease: a case study with acetylcholinesterase

L. R. Singh, Aslam Khan, R. Rathore, 2020, Journal of biomolecular structure & dynamics.

Investigations and design of pyridine-2-carboxylic acid thiazol-2-ylamide analogs as methionine aminopeptidase inhibitors using 3D-QSAR and molecular docking

P. S. Raju, A. Hauser, R. Rathore, 2014, Medicinal Chemistry Research.

Three closely related 4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridines: synthesis, molecular conformations and hydrogen bonding in zero, one and two dimensions.

C. Glidewell, K. B. Harsha, K. Rangappa, 2017, Acta crystallographica. Section C, Structural chemistry.

A mild and efficient one-pot three-component synthesis of anti-β-amino-carbonyl compounds catalyzed by NH4OAc and their anticancer activities

N. S. Karthikeyan, K. Sathiyanarayanan, R. Rathore, 2014, Medicinal Chemistry Research.

Conversion of diarylchalcones into 4,5-dihydropyrazole-1-carbothioamides: molecular and supramolecular structures of two precursors and three products

Asma, C. Glidewell, B. Kalluraya, 2020, Acta crystallographica. Section E, Crystallographic communications.

Synthesis and structures of six closely related N-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]arylamides, together with an isolated reaction intermediate: order versus disorder, molecular conformations and hydrogen bonding in zero, one and two dimensions.

C. Glidewell, B. K. Sagar, R. Rathore, 2018, Acta crystallographica. Section C, Structural chemistry.

Three closely related 1-(naphthalen-2-yl)prop-2-en-1-ones: pseudosymmetry, disorder and supramoleular assembly mediated by C-H...π and C-Br...π interactions.

C. Glidewell, B. K. Sagar, R. Rathore, 2017, Acta crystallographica. Section C, Structural chemistry.

Fluorescent aluminum chelate complexes as modified precursors for nano-structured alumina

K. Sathiyanarayanan, R. Rathore, M. Pathak, 2017 .

Fifteen 4-(2-methoxyphenyl)piperazin-1-ium salts containing organic anions: supramolecular assembly in zero, one, two and three dimensions

C. Glidewell, C. Kavitha, R. Rathore, 2020, Acta crystallographica. Section E, Crystallographic communications.

C. Glidewell, B. K. Sagar, R. Rathore, 2018, Acta crystallographica. Section C, Structural chemistry.

Eight Schiff bases derived from various salicylaldehydes: phenol-imine and keto-amine forms, conformational disorder, and supramolecular assembly in one and two dimensions.

C. Glidewell, B. K. Sagar, J. Jasinski, 2018, Acta crystallographica. Section C, Structural chemistry.

The crystal structure of (E)-2-ethyl-N-(4-nitrobenzylidene)aniline: three-dimensional supramolecular assembly mediated by C—H⋯O hydrogen bonds and nitro⋯π(arene) interactions

C. Glidewell, B. K. Sagar, R. Rathore, 2018, Acta crystallographica. Section E, Crystallographic communications.

Crystal structures of 2-amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium benzoate and 2-amino-4,4,7,7-tetramethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium picrate

C. Glidewell, B. K. Sagar, R. Rathore, 2017, Acta crystallographica. Section E, Crystallographic communications.

Crystal structures of (E)-1-{3-[(5-fluoro-2-hydroxybenzylidene)amino]phenyl}ethanone and of a fourth polymorph of (E)-1-{3-[(2-hydroxy-3-methoxybenzylidene)amino]phenyl}ethanone

C. Glidewell, R. Rathore, H. Yathirajan, 2017, Acta crystallographica. Section E, Crystallographic communications.

(2E)-1-(1,3-Benzodioxol-5-yl)-3-(2-bromophenyl)prop-2-en-1-one

Hongqi Li, R. Rathore, B. Narayana, 2010, Acta crystallographica. Section E, Structure reports online.

Adducts of bis(acetylacetonato)zinc(II) with 1,10-phenanthroline and 2,2'-bipyridine.

Sanjaya Brahma, R. Rathore, T. Narasimhamurthy, 2008, Acta crystallographica. Section C, Crystal structure communications.

Hydrogen-bonded sheets in 2-(2-aminophenyl)-1H-benzimidazol-3-ium dihydrogen phosphate.

K. Varma, R. Rathore, K. N. Mahendra, 2008, Acta crystallographica. Section C, Crystal structure communications.

5-Chlorocarbonyl-10,11-dihydro-5h-dibenz[b,f]azepine

T. Vijay, R. Rathore, H. Yathirajan, 2005 .

Synthesis and characterization of ZnO nanoparticles by thermal decomposition method

N. Kaurav, R. Rathore, Disha Harinkhere, 2019 .

Use of quantum mechanics/molecular mechanics-based FEP method for calculating relative binding affinities of FBPase inhibitors for type-2 diabetes

M. R. Reddy, P. Reddanna, R. Rathore, 2012, Theoretical Chemistry Accounts.

Hantzsch 1,4-dihydropyridine esters and analogs: candidates for generating reproducible one-dimensional packing motifs.

V. Vijayakumar, R. Rathore, T. Narasimhamurthy, 2009, Acta crystallographica. Section B, Structural science.

Antibiotic Resistance of Arcobacter spp. Isolated from Sewage, Meat Shop and Fish Market Environment of Bareilly City

D. Singh, R. Rathore, D. Rawool, 2019 .

Amitriptylinium picrate: conformational disorder.

W. Wong, R. Rathore, H. Yathirajan, 2007, Acta crystallographica. Section C, Crystal structure communications.

{2‐Methylidene‐3‐[(phenylsulfanyl)methyl]but‐3‐en‐1‐ylsulfanyl}benzene: flip‐flop disorder

K. Sathiyanarayanan, R. Rathore, V. Dhanasekaran, 2007 .

Structural Insights into the Molecular Design of HER 2 Inhibitors

P. Sonar, A. Tripathi, S. Saraf, 2016 .

Addressing Two Issues on Conformational Differences and Utility of Random Number Generators in Conformational Sampling

R. Rathore, 2010 .

Tris(acetylacetonato-kappa(2)O,O')(1,10-phenanthroline-kappa2N,N')erbium(III).

G. Neelgund, R. Rathore, T. Narasimhamurthy, 2007, Acta crystallographica. Section C, Crystal structure communications.

Herring-bone pi-pi interactions in trans-2,6-diphenyl-2,3,5,6-tetrahydrothiapyran-4-one.

R. Rathore, T. Narasimhamurthy, K. Pandiarajan, 2003, Acta crystallographica. Section C, Crystal structure communications.

Synthesis and Characterization of Nanocomposite of Copolymer of N-Methyl Pyrrole (NMPy) and N, N-Dimethyl Aniline (NDMA)

R. Rathore, Soni Sharma, 2019, International Journal of Scientific Research in Science and Technology.

Functionalized 3-(5-aryloxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-(4-substituted-phenyl)prop-2-en-1-ones: synthetic pathway, and the structures of six examples

Asma, C. Glidewell, B. Kalluraya, 2020, Acta crystallographica. Section E, Crystallographic communications.

Synthesis, spectral characterization and crystal structure of a new precursor [(CH3COCHCOCH3)2Zr{C6H4(N=CHC6H4O)2}] for nano-zirconia: an investigation on the wettability of polyvinylidene fluoride–nano-zirconia composite material

Gajula Prasad, K. Sathiyanarayanan, R. Rathore, 2015, Journal of Sol-Gel Science and Technology.

Two isostructural 3-(5-aryloxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-(thiophen-2-yl)prop-2-en-1-ones: disorder and supramolecular assembly

C. Glidewell, B. Kalluraya, R. Rathore, 2020, Acta crystallographica. Section E, Crystallographic communications.

In silico screening for identification of novel β-1,3-glucan synthase inhibitors using pharmacophore and 3D-QSAR methodologies

Potshangbam Angamba Meetei, R. Rathore, P. A. Meetei, 2016, SpringerPlus.

HIV-1 associated Topoisomerase IIβ kinase: a potential pharmacological target for viral replication.

R. Rathore, A. K. Kondapi, Akhila Bommakanti, 2013, Current pharmaceutical design.

Investigations and design of pyridine-2-carboxylic acid thiazol-2-ylamide analogs as methionine aminopeptidase inhibitors using 3D-QSAR and molecular docking

P. S. Raju, A. Hauser, R. Rathore, 2014, Medicinal Chemistry Research.

Synthesis of green light emitting fused pyrazolinopiperidines - photophysical and electrochemical studies

S. Easwaramoorthi, K. Sathiyanarayanan, R. Rathore, 2013 .

Different molecular conformations co-exist in each of three 2-aryl-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamides: hydrogen bonding in zero, one and two dimensions.

C. Glidewell, R. Rathore, H. Yathirajan, 2016, Acta crystallographica. Section C, Structural chemistry.

Dual Behavior of Ammonium Acetate for the Synthesis of Diverse Symmetrical/Unsymmetrical Bis[1,3]oxazines Possessing Anticancer Activity

K. Sathiyanarayanan, R. Rathore, P. Giridharan, 2015 .

Hepta-coordinated heteroleptic derivatives of zirconium(IV): Synthesis, structural characterization and ring opening polymerization of ε-caprolactone

R. Rathore, Sathiyanarayanan Kulathu Iyer, M. Pathak, 2016 .

A green approach for the one-pot multi-component synthesis of N-substituted γ, δ and ε-lactams involving C–N bond formation catalyzed by FeCl3

K. Sathiyanarayanan, R. Rathore, V. Sathesh, 2013 .

Direct anti and regio-specific aldol reactions of cyclododecanone catalyzed by alkali metal hydroxides: implications for supramolecular helical design

K. Sathiyanarayanan, R. Rathore, V. Sathesh, 2012 .

Azabicyclo[3.3.1]nonanone: a case when weak interactions are preferred over strong hydrogen bonds

N. S. Karthikeyan, P. G. Aravindan, K. Sathiyanarayanan, 2010 .

Cooperative C-H...N and C-H...π bonded molecular dimers of 5-aryl-7,8,13,14-tetrahydro-dibenzo[a,i]phenanthridine

N. S. Karthikeyan, P. G. Aravindan, K. Sathiyanarayanan, 2010 .

Dual behavior of 2‐tetralone: A new approach for the synthesis of 5‐aryl‐7,8,13,14‐tetrahydrodibenzo[a,i]phenanthridine

N. S. Karthikeyan, P. G. Aravindan, C. Lee, 2009 .

Tuning the Electronic Properties of 2-Cyano-3-phenylacrylamide Derivatives.

S. Easwaramoorthi, K. Sathiyanarayanan, Pichandi Thamaraiselvi, 2015, The Journal of organic chemistry.

Co-crystallization of 3,5-dinitrobenzoic acid with two antipsychotic agents: a simple 1:1 salt with trihexyphenidyl and a 1:2 acid salt containing a very short O—H⋯O hydrogen bond with chlorprothixene

C. Glidewell, T. Akitsu, R. Rathore, 2019, Acta crystallographica. Section E, Crystallographic communications.

1,1′-[(2-Bromophenyl)methylene]dipyrrolidin-2-one

Hongqi Li, R. Rathore, V. Satheesh, 2012, Acta crystallographica. Section E, Structure reports online.

1-Methoxy-4-({[(4-methoxyphenyl)sulfanyl](phenyl)methyl}sulfanyl)benzene

Hongqi Li, R. Rathore, G. Ramachandran, 2012, Acta crystallographica. Section E, Structure reports online.

Selective Synthesis and Structural Confirmation of 1,3‐Oxazines and Schiff Bases with Controllable Substitution Patterns

N. S. Karthikeyan, K. Sathiyanarayanan, R. Rathore, 2012 .

Crystal structure of 2-benzoylamino-N′-(4-hydroxybenzylidene)-3-(thiophen-2-yl)prop-2-enohydrazide

C. Glidewell, J. Jasinski, R. Rathore, 2016, Acta crystallographica. Section E, Crystallographic communications.

Synthesis, Magnetic and Spectral Studies of Some Mixed-Ligand Complexes of Copper(II) and Cobalt(II) with Schiff Bases and 2- or 3-Pyrazoline-5-one Derivatives

D. D. Mishra, R. Rathore, R. Maurya, 1994 .

New metal-organic precursors for MOCVD applications: Synthesis, characterization, crystal structure and thermal properties of mixed-ligand Mg(II) complexes

Sanjaya Brahma, R. Rathore, T. Narasimhamurthy, 2013 .

Peptide helices with pendant cycloalkane rings. Characterization of conformations of 1‐aminocyclooctane‐1‐carboxylic acid (Ac8c) residues in peptides

P. Balaram, S. Datta, R. Rathore, 2004, Journal of peptide science : an official publication of the European Peptide Society.

Water-mediated supramolecular $\beta$-sheet from a short synthetic peptide containing non-coded amino acids

A. Banerjee, R. Rathore, 2003 .

Influence of Co doping on the structural, optical and magnetic properties of ZnO nanocrystals

B. L. Choudhary, P. A. Alvi, A. Kaushik, 2013 .

Four 1-aryl-1H-pyrazole-3,4-dicarboxylate derivatives: synthesis, molecular conformation and hydrogen bonding

Asma, C. Glidewell, B. Kalluraya, 2018, Acta crystallographica. Section E, Crystallographic communications.

Conversion of substituted 5-aryloxypyrazolecarbaldehydes into reduced 3,4'-bipyrazoles: synthesis and characterization, and the structures of four precursors and two products, and their supramolecular assembly in zero, one and two dimensions.

C. Glidewell, B. Kalluraya, R. Rathore, 2019, Acta crystallographica. Section C, Structural chemistry.

Discovery of dual cation-π inhibitors of acetylcholinesterase: design, synthesis and biological evaluation

Naresh Damuka, R. Rathore, A. K. Kondapi, 2020, Pharmacological Reports.

Study on β-sheet packing, stabilized by aromatic interactions in a tri-peptide crystal

R. Rathore, 2004 .

Molecular dynamics study of a tripeptide Z-Ala-Ala-Leu-pNA

R. Rathore, 2002 .

An effective method for high frequency Multiple sho ots regeneration and callus induction of Bacopa monnieri (L.) Pennel.: An important medicinal plant

Sushma Sharma, R. Rathore, S. Khan, 2012 .

C-halogen...pi dimer and C-H...pi interactions in 1-(2-bromo-4,5-dimethoxybenzyl)-2-butyl-4-chloro-1H-imidazole-5-carbaldehyde and 2-butyl-4-chloro-1-(6-methyl-1,3-benzodioxol-5-ylmethyl)-1H-imidazole-5-carbaldehyde.

R. Rathore, H. Yathirajan, P. Nagaraja, 2005, Acta crystallographica. Section C, Crystal structure communications.

Modeling of babesipain-1 and identification of natural and synthetic leads for bovine babesiosis drug development

R. Rathore, P. A. Meetei, N. P. Prabhu, 2016, Journal of Molecular Modeling.

Protein-Peptide Interactions in Regulatory Events

Upadhyayula S. Raghavender, Ravindranath S. Rathore, U. Raghavender, 2019, Encyclopedia of Bioinformatics and Computational Biology.

Synthetic and spectral investigation of fluorinated phenothiazines and 4H-1,4-benzothiazines as potent anticancer agents

R. Rathore, A. Gupta, R. Gupta, 1993 .

MedPServer: A database for identification of therapeutic targets and novel leads pertaining to natural products

Vaibhav Vindal, Raja Polavarapu, Angamba Meetei Potshangbam, 2018, Chemical biology & drug design.

2,2'-Dipropylmalonic acid: intermolecular association via strong $O-H{...}O$ hydrogen bonds

S. Mondal, R. Rathore, H. Yathirajan, 2005 .

Imatinib (Gleevec@) conformations observed in single crystals, protein–Imatinib co-crystals and molecular dynamics: Implications for drug selectivity

M. S. Siddegowda, R. Rathore, H. Yathirajan, 2012 .

Intermolecularly associated carboxylic acid dimers in the supramolecular assembly of 2-(2-phenylethyl)benzoic acid

T. Vijay, R. Rathore, H. Yathirajan, 2005 .

Discovery of sulfone-resistant dihydropteroate synthase (DHPS) as a target enzyme for kaempferol, a natural flavanoid

R. Rathore, P. Nongdam, A. Potshangbam, 2020, Heliyon.

Four component domino reaction for the synthesis of highly functionalized dimeric tetracyclic dilactam fluorophores: H-bond aided self-assembly

S. Easwaramoorthi, K. Sathiyanarayanan, R. Rathore, 2014 .

A mild and efficient one-pot three-component synthesis of anti-β-amino-carbonyl compounds catalyzed by NH4OAc and their anticancer activities

N. S. Karthikeyan, K. Sathiyanarayanan, R. Rathore, 2014, Medicinal Chemistry Research.

Proton-bifurcated C-H...(O,O) hydrogen bonds in 2,3-dichloro-6-nitrobenzylaminium chloride.

T. Vijay, R. Rathore, H. Yathirajan, 2006, Acta crystallographica. Section C, Crystal structure communications.

Free energy calculations to estimate ligand-binding affinities in structure-based drug design.

P Reddanna, R S Rathore, M. Erion, 2014, Current pharmaceutical design.

Conformational investigations on analogs of inflammation response inducing chemotactic tripeptide fMLP

R. Rathore, 2005, Biopolymers.

(3E,5E)-1-Benzyl-3,5-dibenzylidenepiperidin-4-one

N. S. Karthikeyan, Kulathu Iyer Sathiyanarayanan, P. G. Aravindan, 2009, Acta crystallographica. Section E, Structure reports online.

Conformations of three heterocyclic perhydropyrrolobenzofurans and polymeric assembly via co-operative intermolecular C-H...O hydrogen bonds.

R. Rathore, H. Yathirajan, D. Lynch, 2006, Acta crystallographica. Section C, Crystal structure communications.

1-Isopropyl-6, 6, 8a-trimethyl-1, 3a, 5, 6, 7, 8a-hexahydro-3H-1-benzofuro [2, 3-b] pyrrole-2, 4-dione

R. Rathore, H. Yathirajan, D. Lynch, 2006 .

Thionordazepam: strong intermolecular NH...N hydrogen-bonded chains

R. S. Narasegowda, T. Vijay, H. S. Yathirajan, 2005 .

N-H+...Cl- and C-H...O interactions in 6-fluoro-3-(4-piperidinio)benz[d]isoxazole chloride

R. Rathore, H. Yathirajan, P. Nagaraja, 2005 .

The role of weak intermolecular C–H...F interactions in supramolecular assembly: Structural investigations on 3,5- dibenzylidene-piperidin-4-one and database analysis

N. S. Karthikeyan, P. G. Aravindan, K. Sathiyanarayanan, 2011 .

Minimum MD simulation length required to achieve reliable results in free energy perturbation calculations: Case study of relative binding free energies of fructose‐1,6‐bisphosphatase inhibitors

M. Rami Reddy, P. Aparoy, P. Reddanna, 2011, J. Comput. Chem..

Reinvestigation of the crystal structure of N-(4-chlorobenzylidene)-2-hydroxyaniline: a three-dimensional structure containing O—H⋯N, O—H⋯O and C—H⋯π(arene) hydrogen bonds

C. Glidewell, R. Rathore, H. Yathirajan, 2018, Acta crystallographica. Section E, Crystallographic communications.

Crystal structures of two C,N-disubstituted acetamides: 2-(4-chlorophenyl)-N-(2-iodophenyl)acetamide and 2-(4-chlorophenyl)-N-(pyrazin-2-yl)acetamide

C. Glidewell, R. Rathore, H. Yathirajan, 2016, Acta crystallographica. Section E, Crystallographic communications.

Crystal structure of ethyl (1RS,6SR)-4-(2-methyl-1H-imidazol-4-yl)-2-oxo-6-(2,3,5-trichlorophenyl)cyclohex-3-ene-1-carboxylate

B. J. Mohan, C. Glidewell, R. Rathore, 2016, Acta crystallographica. Section E, Crystallographic communications.

Crystal structure of (RS)-(4-chlorophenyl)(pyridin-2-yl)methanol

C. Glidewell, R. Rathore, H. Yathirajan, 2016, Acta crystallographica. Section E, Crystallographic communications.

Bis(acetylacetonato-κ2 O,O′)(pyridine-κN)zinc(II)

Sanjaya Brahma, R. Rathore, T. Narasimhamurthy, 2011, Acta crystallographica. Section E, Structure reports online.

Structural Insights into the Molecular Design of HER2 Inhibitors

Avinash C. Tripathi, Pankaj Kumar Sonar, Ravindranath Rathore, 2016 .

Starch phosphorylase: Role in starch metabolism and biotechnological applications

Anil Kumar, N. Garg, R. Rathore, 2009, Critical reviews in biotechnology.

Molecular dynamics insights on the role β‐augmentation of the peptide N‐terminus with binding site β‐hairpin of proprotein convertase subtilisin/kexin 9

Raghavender Surya Upadhyayula, K. Medicherla, R. Rathore, 2019, Chemical biology & drug design.

The crystal structure of (E)-2-ethyl-N-(4-nitrobenzylidene)aniline: three-dimensional supramolecular assembly mediated by C—H⋯O hydrogen bonds and nitro⋯π(arene) interactions

C. Glidewell, B. K. Sagar, R. Rathore, 2018, Acta crystallographica. Section E, Crystallographic communications.

2,3-Bis[(2-methylphenoxy)methyl]buta-1,3-diene

K Sathiyanarayanan, A George Fernand, V Dhanasekaran, 2007, Acta crystallographica. Section E, Structure reports online.

2,3-Bis(phenoxymethyl)buta-1,3-diene

K Sathiyanarayanan, A George Fernand, V Dhanasekaran, 2007, Acta crystallographica. Section E, Structure reports online.

Starch phosphorylase: Role in starch metabolism and biotechnological applications

N. Garg, R. Rathore, S. Garg, 2009, Critical reviews in biotechnology.

Performance evaluation of docking programs- Glide, GOLD, AutoDock & SurflexDock, using free energy perturbation reference data: A case study of fructose-1, 6-bisphosphatase-AMP analogs.

K Kumar Reddy, R S Rathore, P Srujana, 2020, Mini reviews in medicinal chemistry.

Structural Features in the Model of a Thermostable and Stress-resistant Protein, SP1 from aspen

R. Rathore, T. Narasimhamurthy, 2004, Journal of biomolecular structure & dynamics.