M. Hema

发表

Extraction of itaconic acid by endophytic Aspergillus sp., isolated from Garcinia indica: Spectroscopic, structural and quantum computational studies

V. Ravishankar Rai, C. S. Karthik, N. K. Lokanath, 2022, Journal of Molecular Structure.

Structural-property relationship in halogen-bonded Schiff base derivative: Crystal structure, computational and SARS-CoV-2 docking studies

Mahesha, K. J. Pampa, N. K. Lokanath, 2022, Journal of Molecular Structure.

Persistent prevalence of non-covalent interaction in pyrimidine containing sulfonamide derivative: A quantum computational analysis

M. A. Sridhar, K. M. Katubi, C. S. Karthik, 2022, Journal of Molecular Structure.

4-acetamido-3-nitrobenzoic acid - structural, quantum chemical studies, ADMET and molecular docking studies of SARS-CoV2

R. R. Arun Renganathan, V. Ravishankar Rai, N. K. Lokanath, 2021, Journal of biomolecular structure & dynamics.

Structural conformation and coordination architecture investigation in the solvent induced cis Cu(II) complex containing fluorine-substituted β-diketonate ligand

A. H. Kumar, Mahesha, K. J. Pampa, 2022, Journal of Molecular Structure.

N,N'-bis(2-bromobenzylidene)-2,2′-diaminodiphenyldisulfide (BBDD): Insights of crystal structure, DFT, QTAIM, PASS, ADMET and Molecular docking studies.

M. Dušek, M. Montazerozohori, J. Jayashankar, 2022, Journal of Molecular Structure.

Solvent free microwave synthesis and evaluation of antimicrobial activity of pyrimido[4,5-b]- and pyrazolo[3,4-b]quinolines.

V. Nadaraj, M. Hema, S. Mohan, 2006, Bioorganic & medicinal chemistry.

Solvent induced mononuclear and dinuclear mixed ligand Cu(ii) complex: structural diversity, supramolecular packing polymorphism and molecular docking studies

Mahesha, N. K. Lokanath, K. J. Pampa, 2020 .

Analysis of supramolecular self-assembly of two chromene derivatives: Synthesis, crystal structure, Hirshfeld surface, quantum computational and molecular docking studies

Mahesha, N. K. Lokanath, K. J. Pampa, 2021, Journal of Molecular Structure.

Synthesis of novel Cubane [Ni4(O∩O)4(OCH3)4(OOH)4] cluster: XRD/HSA-interactions, spectral, DNA-binding, docking and subsequent thermolysis to NiO nanocrystals

A. Zarrouk, N. K. Lokanath, C. S. Karthik, 2020 .

Enchant O-H⋅⋅⋅O interactions in hydrated 6-amino-2-methoxypyrimidin-4(3H) resembles as water flow in the channel: Crystallographic and theoretical investigations

J. Jayashankar, C. S. Karthik, P. Mallu, 2022, Journal of Molecular Structure.

Synthesis, structure, quantum computational and biological studies of novel thiophene derivatives

N. K. Lokanath, I. Warad, M. Hema, 2020 .

Post-synthetic modification of supramolecular assemblies of β-diketonato Cu(ii) complexes: comparing and contrasting the molecular topology by crystal structure and quantum computational studies

Mahesha, N. K. Lokanath, K. J. Pampa, 2021 .

N-(4-bromobenzylidene)-2,3-dihydrobenzo[b][1,4]dioxin-6-amine: Synthesis, crystal structure, docking and in-vitro inhibition of PLA2

R. R. Arun Renganathan, V. Ravishankar Rai, N. K. Lokanath, 2020 .

Structural elucidation, theoretical insights and thermal properties of three novel multicomponent molecular forms of gallic acid with hydroxypyridines

Mahesha, T. N. Guru Row, N. K. Lokanath, 2020 .

Regular square planer bis-(4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione)/copper(II) complex: Trans/cis-DFT isomerization, crystal structure, thermal, solvatochromism, hirshfeld surface and DNA-binding analysis

A. Zarrouk, N. K. Lokanath, K. J. Pampa, 2018 .

4,4,4-Trifluoro-1-(thiophen-2-yl)butane-1,3-dione nickel(II) complex: Synthesis, structure, quantum chemical and DNA binding studies

R. R. Arun Renganathan, V. Ravishankar Rai, N. K. Lokanath, 2020 .

Structural elucidation of 1:4:4 stochiometric form of thymine – gallic acid cocrystal hydrate: Hirshfeld surface analysis, 3D energy framework, DFT calculations, and SARS CoV-2 docking studies

T. N. Guru Row, N. K. Lokanath, K. Kumara, 2023, Journal of Molecular Structure.

Gallic acid-butyramide monohydrate cocrystal: Crystal growth, Structural insights, Theoretical calculations and Molecular docking studies against COVID-19 main protease

N. K. Lokanath, K. L. Jyothia, M. K. Hemaa, 2023, Current Chemistry Letters.

Solvent induced 4,4,4-trifluoro-1-(2-naphthyl)-1,3-butanedione Cu(II) complexes: Synthesis, structure, DFT calculation and biocidal activity

H. M. Manukumar, N. K. Lokanath, K. J. Pampa, 2019, Polyhedron.

Crystal structure of SAM-dependent methyltransferase from Pyrococcus horikoshii.

N. Kunishima, N. K. Lokanath, S. Naveen, 2017, Acta crystallographica. Section F, Structural biology communications.

Synthesis, crystal structure, in-silico ADMET, molecular docking and dynamics simulation studies of thiophene-chalcone analogues

S. Arokiyaraj, J. Rajabathar, N. K. Lokanath, 2022 .

4,4,4-trifluoro-1-phenylbutane-1,3-dione metal [Cu(II) and Ni(II)] complexes as an superlative antibacterial agent against MRSA: Synthesis, structural quantum-chemical and molecular docking studies

Mahesha, N. K. Lokanath, K. J. Pampa, 2021 .

XRD/DFT/HSA-interactions in Cu(II)Cl/phen/ß-diketonato complex: Physicochemical, solvatochromism, thermal and DNA-binding analysis

A. Zarrouk, N. K. Lokanath, K. J. Pampa, 2020 .

Unveiling the Crystal Structure and Quantum Properties of 6-bromo-N-pyridin-4-yl-2-thiophen-2-ylquinoline-4-carboxamide: A Promising Journey towards Predicting its Anticancer Potential

K. Mantelingu, N. K. Lokanath, Mr. Karnan, 2023, Journal of Molecular Structure.

A new mixed-ligand mononuclear Co(II) complex derived from 4,4,4-trifluoro-1-phenylbutane-1,3-dione and 1,10-phenanthroline: Synthesis, Structural elucidation and quantum-computational studies

N. K. Lokanath, M. Hema, H. Lohedan, 2023, Journal of Molecular Structure.

Exploration of one-dimensional hydrogen bonding organic framework (1D-HOF) and charge transfer dynamics in N’-benzylbenzohydrazide: A comprehensive structural and quantum computational investigation

J. Rajabathar, N. K. Lokanath, M. Hema, 2024, Journal of Molecular Structure.

Perusal on the role of DMF solvent and hydrogen bonding in the formation of 1D polymeric chains in mixed ligand Ni(II) complex as an anticancer agent: a computational approach.

B. S. Chethan, N. K. Lokanath, Mr. Karnan, 2023, Journal of biomolecular structure & dynamics.