Gallic acid-butyramide monohydrate cocrystal: Crystal growth, Structural insights, Theoretical calculations and Molecular docking studies against COVID-19 main protease
Jyothi, K.L., Hema, M.K., Kumara, Karthik, Lokanath, N.K.
Published in Current chemistry letters (2023)
Published in Current chemistry letters (2023)
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Structural-property relationship in halogen-bonded Schiff base derivative: Crystal structure, computational and SARS-CoV-2 docking studies
Udaya Kumar, A.H., Mahesha, Pampa, K.J., Kumara, Karthik, Hema, M.K., Harohally, Nanishankar V., Lokanath, N.K.
Published in Journal of molecular structure (05.10.2022)
Published in Journal of molecular structure (05.10.2022)
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Synthesis, crystal structure, in-silico ADMET, molecular docking and dynamics simulation studies of thiophene-chalcone analogues
Nanjundaswamy, S., Gurumallappa, Hema, M.K., Karthik, C.S., Rajabathar, Jothi Ramalingam, Arokiyaraj, Selvaraj, Lokanath, N.K., Mallu, P.
Published in Journal of molecular structure (05.01.2022)
Published in Journal of molecular structure (05.01.2022)
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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
Jyothi, K.L., Hema, M.K., Kumara, Karthik, Guru Row, T.N., Lokanath, N.K.
Published in Journal of molecular structure (15.05.2023)
Published in Journal of molecular structure (15.05.2023)
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Journal Article
Enchant OH⋅⋅⋅O interactions in hydrated 6-amino-2-methoxypyrimidin-4(3H)one resembles as water flow in the channel: Crystallographic and theoretical investigations
Gurumallappa, Jayashankar, J., Hema, M.K., Karthik, C.S., Suma, D., Kumaraswamy, S.R., Lokanath, N.K., Mallu, P., Nethaji, M., Lu, N.
Published in Journal of molecular structure (05.09.2022)
Published in Journal of molecular structure (05.09.2022)
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Journal Article
Enchant O H⋅⋅⋅O interactions in hydrated 6-amino-2-methoxypyrimidin-4(3H)one resembles as water flow in the channel: Crystallographic and theoretical investigations
Gurumallappa, Jayashankar, J., Hema, M.K., Karthik, C.S., Suma, D., Kumaraswamy, S.R., Lokanath, N.K., Mallu, P., Nethaji, M., Lu, N.
Published in Journal of molecular structure (01.09.2022)
Published in Journal of molecular structure (01.09.2022)
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N,N'-bis(2-bromobenzylidene)-2,2'-diaminodiphenyldisulfide (BBDD): Insights of crystal structure, DFT, QTAIM, PASS, ADMET and molecular docking studies
Jayashankar, J., Hema, M.K., Mahmoudi, Ghodrat, Masoudiasl, Ardavan, Dušek, Michal, Montazerozohori, Morteza, Karthik, C.S., Lokanath, N.K.
Published in Journal of molecular structure (15.11.2022)
Published in Journal of molecular structure (15.11.2022)
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Journal Article
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
Hema, M.K., Karthik, C.S., Mahesha, Pampa, K.J., Mallu, P., Lokanath, N.K.
Published in Journal of molecular structure (05.11.2021)
Published in Journal of molecular structure (05.11.2021)
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Journal Article
Cg…Cg interactions driven 1D polymeric chains bridged by lattice solvents in N3-(2-pyridoyl)-4-pyridinecarboxamidrazone Pb(II) complex
Hema, M.K., García-Santos, Isabel, Castiñeiras, Alfonso, Mehrabian, Masood, Zangrando, Ennio, Ramalingam, R. Jyothi, Ramakrishna, B.N., Lokanath, N.K., Karthik, C.S., Mahmoudi, Ghodrat
Published in Journal of molecular structure (15.12.2023)
Published in Journal of molecular structure (15.12.2023)
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Journal Article
Probing the hydrogen bond network in the crystal structure of a sulfonamide derivative: A quantum chemical approach
Lohith, T.N., Hema, M.K., Karthik, C.S., S, Sandeep, Rajabathar, Jothi Ramalingam, Karnan, Muthusamy, Lokanath, N.K., Mallesha, L., Mallu, P., Sridhar, M.A.
Published in Journal of molecular structure (05.10.2023)
Published in Journal of molecular structure (05.10.2023)
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Journal Article
Persistent prevalence of non-covalent interaction in pyrimidine containing sulfonamide derivative: A quantum computational analysis
Lohith, T.N., Hema, M.K., Karthik, C.S., Sandeep, S., Mallesha, L., Alsaiari, Norah Salem, Sridhar, M.A., Katubi, Khadijah M., Abualnaja, Khamael M., Lokanath, N.K., Mallu, P., Kumaraswamy, S.R.
Published in Journal of molecular structure (15.10.2022)
Published in Journal of molecular structure (15.10.2022)
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Journal Article
Non-covalent interactions orchestrated distinct molecular arrangements along different axes within the novel mixed ligand thorium metal complex: Experimental and theoretical insights
Vinay, B.L., Karthik, C.S., Hema, M.K., Rajabathar, Jothi Ramalingam, Kumar, A.H. Udaya, Ramakrishna, B.N., Lokanath, N.K.
Published in Journal of molecular structure (05.05.2024)
Published in Journal of molecular structure (05.05.2024)
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Journal Article
N-[2-(5-bromo-2-chloro-pyrimidin-4-yl)thio)-4-methoxy-phenyl]-4-chlorobenzenesulfonamide: The existence of H-bond and halogen bond interactions assisted supramolecular architecture – A quantum chemical investigation
Lohith, T.N., Hema, M.K., Karthik, C.S., Sandeep, S, Mallesha, L, Mallu, P, Jothi Ramalingam, R, Sridhar, M.A., Karnan, Muthusamy, Lokanath, N.K.
Published in Journal of molecular structure (05.11.2022)
Published in Journal of molecular structure (05.11.2022)
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Exploration of one-dimensional hydrogen bonding organic framework (1D-HOF) and charge transfer dynamics in N’-benzylbenzohydrazide: A comprehensive structural and quantum computational investigation
Karthik, C.S., Maithra, N., Kumar, A.H. Udaya, Rajabathar, Jothi Ramalingam, Sukrutha, K.P., Hema, M.K., Lokanath, N.K.
Published in Journal of molecular structure (05.07.2024)
Published in Journal of molecular structure (05.07.2024)
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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
Shashidhara, T.S., Navyashree, C.S., Hema, M.K., Mantelingu, K., Ramalingam, Jothi, Karnan, Muthusamy, Umashankar, M, Lokanath, N.K.
Published in Journal of molecular structure (05.12.2023)
Published in Journal of molecular structure (05.12.2023)
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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
Hema, M.K., Karthik, C.S., Rajabathar, Jothi Ramalingam, Lohedan, Hamad A. Al, Alsaigh, Hassan, Arokiyaraj, Selvaraj, Aldayan, Dafellah M, Lokanath, N.K.
Published in Journal of molecular structure (05.03.2024)
Published in Journal of molecular structure (05.03.2024)
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Journal Article
Structural elucidation, theoretical insights and thermal properties of three novel multicomponent molecular forms of gallic acid with hydroxypyridines
Jyothi, K.L., Kumara, Karthik, Hema, M.K., Mahesha, Gautam, Raj, Guru Row, T.N., Lokanath, N.K.
Published in Journal of molecular structure (05.05.2020)
Published in Journal of molecular structure (05.05.2020)
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Structural conformation and coordination architecture investigation in the solvent induced cis Cu(II) complex containing fluorine-substituted β-diketonate ligand
Mahesha, Hema, M.K., Karthik, C.S., Udaya Kumar, A.H., Pampa, K.J., Mallu, P., Lokanath, N.K.
Published in Journal of molecular structure (15.01.2023)
Published in Journal of molecular structure (15.01.2023)
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Journal Article
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
Hema, M.K., Karthik, C.S., Warad, Ismail, Lokanath, N.K., Zarrouk, Abdelkader, Kumara, Karthik, Pampa, K.J., Mallu, P.
Published in Journal of molecular structure (05.04.2018)
Published in Journal of molecular structure (05.04.2018)
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