Search Results - "Hema, M.K."

Gallic acid-butyramide monohydrate cocrystal: Crystal growth, Structural insights, Theoretical calculations and Molecular docking studies against COVID-19 main protease by Jyothi, K.L., Hema, M.K., Kumara, Karthik, Lokanath, N.K.

“…Single crystal X-ray diffraction is the only experimental technique available to elucidate the complete three-dimensional structure of the samples at molecular…”
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Structural-property relationship in halogen-bonded Schiff base derivative: Crystal structure, computational and SARS-CoV-2 docking studies by Udaya Kumar, A.H., Mahesha, Pampa, K.J., Kumara, Karthik, Hema, M.K., Harohally, Nanishankar V., Lokanath, N.K.

“…•Synthesis of new Schiff base compound was carried out.•Assessing of hydrogen bond and type-I halogen interaction was carried out.•Hirshfeld surface and…”
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Synthesis, crystal structure, in-silico ADMET, molecular docking and dynamics simulation studies of thiophene-chalcone analogues by Nanjundaswamy, S., Gurumallappa, Hema, M.K., Karthik, C.S., Rajabathar, Jothi Ramalingam, Arokiyaraj, Selvaraj, Lokanath, N.K., Mallu, P.

“…•Thiophene chalcones were successfully synthesized and characterized.•Single crystals structures were confirmed by X-ray diffraction…”
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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 by Jyothi, K.L., Hema, M.K., Kumara, Karthik, Guru Row, T.N., Lokanath, N.K.

“…•Novel cocrystal of thymine and gallic acid was prepared and crystallized.•Initial characterization was carried out using FTIR technique.•3D molecular…”
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Enchant OH⋅⋅⋅O interactions in hydrated 6-amino-2-methoxypyrimidin-4(3H)one resembles as water flow in the channel: Crystallographic and theoretical investigations by Gurumallappa, Jayashankar, J., Hema, M.K., Karthik, C.S., Suma, D., Kumaraswamy, S.R., Lokanath, N.K., Mallu, P., Nethaji, M., Lu, N.

“…In this present investigation, a hydrated single crystal of new , 6-amino-2-methoxypyrimidin-4(3H)one (AMP) has been grown using slow solvent evaporation…”
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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 by Jayashankar, J., Hema, M.K., Mahmoudi, Ghodrat, Masoudiasl, Ardavan, Dušek, Michal, Montazerozohori, Morteza, Karthik, C.S., Lokanath, N.K.

“…•Single crystal structure of N,N'-bis(2-bromobenzylidene)-2,2′-diaminodiphenyldisulfide determined by using SC-XRD technique.•The DFT studies, MEP, Hirshfeld…”
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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 by Hema, M.K., Karthik, C.S., Mahesha, Pampa, K.J., Mallu, P., Lokanath, N.K.

“…•Copper and nickel complexes with β-diketone derivative were successfully synthesized and characterized.•Single crystals structures were confirmed by X-ray…”
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Cg…Cg interactions driven 1D polymeric chains bridged by lattice solvents in N3-(2-pyridoyl)-4-pyridinecarboxamidrazone Pb(II) complex by 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

“…•A novel [(L)Pb(CH3OH)(H2O)2] complex was synthesized and characterized using single crystal X-ray structural analysis, providing valuable insights into its…”
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Persistent prevalence of non-covalent interaction in pyrimidine containing sulfonamide derivative: A quantum computational analysis by 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.

“…•Structural investigation of sulfonamide derivative using crystal X-ray diffraction technique.•C-Br…π interaction is studied.•HOMO-LUMO, MEP, and NBO analysis…”
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Probing the hydrogen bond network in the crystal structure of a sulfonamide derivative: A quantum chemical approach by 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.

“…•A novel N-[2-[(5-bromo-2-chloro-4-pyrimidinyl)thio]-4-methoxyphenyl] benzene sulfonamide, compound was synthesized and characterized.•Non-covalent…”
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Non-covalent interactions orchestrated distinct molecular arrangements along different axes within the novel mixed ligand thorium metal complex: Experimental and theoretical insights by Vinay, B.L., Karthik, C.S., Hema, M.K., Rajabathar, Jothi Ramalingam, Kumar, A.H. Udaya, Ramakrishna, B.N., Lokanath, N.K.

“…•A novel 4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3‑dione) and a 1,10 phenanthrene thorium metal complex was synthesized and characterized using single…”
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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 by 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.

“…•Detailed structural, noncovalent, halogen interactions has been investigated by the single crystal X-ray diffraction study.•Hirshfeld surface analysis were…”
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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 by Hema, M.K., Karthik, C.S., Rajabathar, Jothi Ramalingam, Lohedan, Hamad A. Al, Alsaigh, Hassan, Arokiyaraj, Selvaraj, Aldayan, Dafellah M, Lokanath, N.K.

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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 by Karthik, C.S., Maithra, N., Kumar, A.H. Udaya, Rajabathar, Jothi Ramalingam, Sukrutha, K.P., Hema, M.K., Lokanath, N.K.

“…•This study employs experimental and computational methods to comprehensively analyze N'-benzylbenzohydrazide (NBBH).•Single crystal X-ray diffraction unveiled…”
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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 by Shashidhara, T.S., Navyashree, C.S., Hema, M.K., Mantelingu, K., Ramalingam, Jothi, Karnan, Muthusamy, Umashankar, M, Lokanath, N.K.

“…•A novel 6-bromo-N-pyridin-4-yl-2-thiophen-2-ylquinoline-4-carboxamide, compound was synthesized and characterized.•Three-dimensional electronic structure has…”
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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 by Gurumallappa, Jayashankar, J., Hema, M.K., Karthik, C.S., Suma, D., Kumaraswamy, S.R., Lokanath, N.K., Mallu, P., Nethaji, M., Lu, N.

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Structural elucidation, theoretical insights and thermal properties of three novel multicomponent molecular forms of gallic acid with hydroxypyridines by Jyothi, K.L., Kumara, Karthik, Hema, M.K., Mahesha, Gautam, Raj, Guru Row, T.N., Lokanath, N.K.

“…Development of novel drug for manipulating the physicochemical properties of the API by obtaining their multicomponent forms is a challenging task in the…”
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Synthesis, structure, quantum computational and biological studies of novel thiophene derivatives by Pramodh, B., Chethan Prathap, K.N., Hema, M.K., Warad, Ismail, Lokanath, N.K.

“…•Three novel thiophene derivatives were synthesized and spectroscopically characterized.•The structures were confirmed by single crystal X-ray diffraction…”
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Extraction of itaconic acid by endophytic Aspergillus sp., isolated from Garcinia indica: Spectroscopic, structural and quantum computational studies by Arun Renganathan, R.R., Hema, M.K., Karthik, C.S., Lokanath, N.K., Ravishankar Rai, V.

“…•Itaconic acid production by Aspergillus sp., BGSm03 isolated from Garcinia indica shrub.•The purified itaconic acid structure analyzed by single crystal X-ray…”
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Structural conformation and coordination architecture investigation in the solvent induced cis Cu(II) complex containing fluorine-substituted β-diketonate ligand by Mahesha, Hema, M.K., Karthik, C.S., Udaya Kumar, A.H., Pampa, K.J., Mallu, P., Lokanath, N.K.

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