Search Results - "Chethan, B.S."

Synthesis, Jahn-Teller labeled via crystal structure in trans-(ClO4)2CuII(Me2N-Py)4 complex: S9/S6/C-H…O synthons, thermal, physicochemical and 1BNA-docking by AlAli, A., AlObaid, A., Chethan, B.S., Shalalin, K., Alzeqri, N., Alkanad, K., Lokanath, N.K., Zarrouk, A., Warad, I., Khanum, S.A.

“…The synthesis of the trans-(ClO4)2CuII(Me2N-Py)4 complex (where Me2N-Py = N,N-dimethylpyridin-4-amine ligand) in significant yield involved the reaction of…”
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A novel pyrazole derivative as COVID-19 main protease inhibitor: Synthesis, quantum computational studies, pharmacokinetic properties, drug likeness, molecular docking and dynamics simulation; a CADD approach by Rekharani, D., Shivalingegowda, Naveen, Mahesha, Urs, M.V. Deepa, Chethan, B.S., Krishnappagowda, Lokanath Neratur

“…2-(3‑bromo-1-(3-chloropyridin-2-yl)-1H-pyrazol-5-yl)-8-methyl-4H benzo[d][1,3]oxazin-4-one (2-BCBO) compound, was synthesized by the reaction of…”
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Multicomponent synthesis, structural and molecular dynamics simulation studies of a novel spirooxindole derivative by Mahesha, Sapnakumari, Majal, Chethan, B.S., Jinkle, Thomas, Deepa Urs, M.V., Lingegowda, N.S., Lokanath, N.K., Naveen, S.

“…The 4′-(4-chlorobenzoyl)-3,-(2,6-dichlorophenyl)-1′-methylspiro(indole-3,2′-pyrrolidin)-2(1H)-one (SOD1) compound has been synthesized and the single crystals…”
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Study of the crystal structure, H-bonding and noncovalent interactions of novel cocrystal by systematic computational search approach by Chethan, B.S., Lokanath, N.K.

“…•Investigation of novel cocrystal using single crystal X-ray diffraction technique.•The structural studies are corroborated well with the DFT analysis.•NBO and…”
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Synthesis, structural and exploration of non-covalent interactions of the palladium complex with the crystalline water molecule: A comprehensive quantum chemical approach by Chethan, B.S., Rajegowda, H.R., Padmaja, D.V., Lokanath, N.K.

“…•Structure of the palladium metal complex was elucidated using single-crystal X-ray diffraction method.•The structural characterization was established by…”
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Exploring the structural intricacies of 1D HOF in a novel hydrazone derivative exhibiting anticancer potential: A crystallographic and computational approach by Maithra, N., Sanjay Srivatsan, S., Keerthan Kumar, B., Chethan, B.S., Pruthviraj, K, Vinay Kumar, D.C., Kirthan, B.R., Prabhakara, M.C., Lokanath, N.K.

“…•A novel hydrozone derivative was synthesized.•The structural and the electronic properties were studied.•ADMET study was performed to evaluate the…”
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Structural and theoretical insights towards the understanding of the effect on the conformation of ligand by complexation process by Chethan, B.S., Rajegowda, H.R., Khan, Riyaz ur Rahaman, Lokanath, N.K.

“…•Synthesis of novel ligand and its corresponding palladium complex.•Conformational changes of the ligand due to the approach of the palladium metal is…”
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Structural elucidation and in-silico evaluation of 1,2,4-triazole derivative as potent Omicron variant of SARS-CoV-2 spike protein inhibitor with pharmacokinetics ADMET and drug-likeness predictions by Vinay Kumar, D.C., Chethan, B.S., V．, Shalini, Rangappa, K.S., Lokanath, N.K.

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Synthesis of novel chromeno-tethered imidazolone scaffold through one pot sequential multicomponent reaction mediated cyclization: A structural, computational and in silico investigation by Chethan, B.S., Kannan, D., Udaya Kumar, A.H., Deepa Urs, M.V., Lingegowda, N.S., Lokanath, N.K., Naveen, S.

“…•Synthesis of novel chromeno imidazole-based derivative.•Spectroscopic characterizations of the synthesized compound.•Structural analysis using single crystal…”
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Synthesis, biological evaluation of novel pyridine derivative as antibacterial agent: DFT, molecular docking and ADMET studies by Hamsaveni, M., Hegde, Ruthu Ramachandra, Sahana, B., Chethan, B.S., Pruthviraj, K., Maithra, N., Vinay Kumar, D.C., Niranjana, S.V., Sunil, K., Lokanath, N.K.

“…•Synthesis of novel pyridine derivative.•Exploration of the electronic properties using DFT based studies.•Molecular docking analysis to study the inhibition…”
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Synthesis, crystal structure and thermal investigation of molecular salts of (R)-1-phenylethanamine combined with quantum chemical studies by Rajegowda, H.R., Chethan, B.S., Khan, Riyaz ur Rahaman, Lokanath, N.K., Suchetan, P.A., Kumar, P. Raghavendra

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New thioether-hydrazide based ONS donor Schiff base and its Pd(II) complex: Synthesis, crystal structure, thermal analysis, hirshfeld surface analysis, quantum chemical studies and molecular docking by Venkata Padmaja, D., Rajegowda, H.R., Chethan, B.S., P, Krishnamurthy, Khan, Riyaz ur Rahaman, Suchetan, P.A., Lokanath, N.K., Somashekar, M.N., Jayashankar, B.

“…•The arylthio-hydrazide based Schiff's base LH and its palladium(II) complex [PdLCl] were synthesized.•The ligand acts as tridentate monobasic (−O,N,S) donor…”
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E5- : A Novel Promising Anticorrosive for Mild Steel in Acid Media, and a Pharmacologically Potent Antidiabetic, Antioxidant Azo Dye by Pruthviraj, K, Chethan, B.S, Ramesha, H, Lokanath, N.K, Kiran, P.C, Devaraju, K.S, Narayana, Hebbar N, Sunil, K

“…A novel quinoline based azo dye 5-((3-phenoxyphenyl)diazenyl)quinolin-8-ol (PPDQ) was synthesized using conventional one pot MCR pathway and its structure has…”
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Synthesis and characterization of Zinc(II) complex with ONO donor type new phenylpropanehydrazide based ligand: Crystal structure, Hirshfeld surface analysis, DFT, energy frameworks and molecular docking by Somashekar, M.N., Chetana, P.R., Chethan, B.S., Rajegowda, H.R., Cooper, M.A., Ziora, Z.M., Lokanath, N.K., Ganapathy, P.S. Sujan, Srinatha, B.S.

“…•Synthesis of Zinc(II) complex with ONO donor type Schiff base ligand.•The ligand and complex were characterized by FT-IR, UV Vis, NMR and elemental…”
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