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7. The mechanism of bending in a plastically flexible crystal

Author

Bhandary, Subhrajyoti, Thompson, Amy J., McMurtrie, John C., Clegg, Jack K., Ghosh, Peuli, Mangalampalli, S. R.N.Kiran, Takamizawa, Satoshi, Chopra, Deepak, Bhandary, Subhrajyoti, Thompson, Amy J., McMurtrie, John C., Clegg, Jack K., Ghosh, Peuli, Mangalampalli, S. R.N.Kiran, Takamizawa, Satoshi, and Chopra, Deepak

Abstract

Mechanically adaptable molecular crystals have potential applications in flexible smart materials and devices. Here, we report the mechanism of plastic deformation in single crystals of a small organic molecule (N-(4-ethynylphenyl)-3-fluoro-4-(trifluoromethyl)benzamide) that can be repeatedly irreversibly bent and returned to its original shape without concomitant delamination or loss of integrity. Along with the quantification of the crystals' local and bulk mechanical properties (hardness, indentation modulus and Young's modulus), micro-focus synchrotron X-ray diffraction mapping show that upon deformation, molecular layers lined with trifluoromethyl groups cooperatively slip past one another resulting in their impressive plastic malleability.

Published
2020

8. Crystallography, in Silico Studies, and In Vitro Antifungal Studies of 2,4,5 Trisubstituted 1,2,3-Triazole Analogues

Author

Venugopala, Katharigatta N., primary, Khedr, Mohammed A., additional, Girish, Yarabahally R., additional, Bhandary, Subhrajyoti, additional, Chopra, Deepak, additional, Morsy, Mohamed A., additional, Aldhubiab, Bandar E., additional, Deb, Pran Kishore, additional, Attimarad, Mahesh, additional, Nair, Anroop B., additional, Sreeharsha, Nagaraja, additional, V, Rashmi, additional, Kandeel, Mahmoud, additional, Akrawi, Sabah H., additional, Reddy M B, Madhusudana, additional, Shashikanth, Sheena, additional, Alwassil, Osama I., additional, and Mohanlall, Viresh, additional

Published
2020
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10. Larvicidal Activities of 2-Aryl-2,3-Dihydroquinazolin -4-ones against Malaria Vector Anopheles arabiensis, In Silico ADMET Prediction and Molecular Target Investigation

Author

Venugopala, Katharigatta N., primary, Ramachandra, Pushpalatha, additional, Tratrat, Christophe, additional, Gleiser, Raquel M., additional, Bhandary, Subhrajyoti, additional, Chopra, Deepak, additional, Morsy, Mohamed A., additional, Aldhubiab, Bandar E., additional, Attimarad, Mahesh, additional, Nair, Anroop B., additional, Sreeharsha, Nagaraja, additional, Venugopala, Rashmi, additional, Deb, Pran Kishore, additional, Chandrashekharappa, Sandeep, additional, Khalil, Hany Ezzat, additional, Alwassil, Osama I., additional, Abed, Sara Nidal, additional, Bataineh, Yazan A., additional, Palenge, Ramachandra, additional, Haroun, Michelyne, additional, Pottathil, Shinu, additional, Girish, Meravanige B., additional, Akrawi, Sabah H., additional, and Mohanlall, Viresh, additional

Published
2020
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11. Anti-Tubercular Activity of Substituted 7-Methyl and 7-Formylindolizines and In Silico Study for Prospective Molecular Target Identification

Author

Venugopala, Katharigatta N., primary, Tratrat, Christophe, additional, Pillay, Melendhran, additional, Mahomoodally, Fawzi M., additional, Bhandary, Subhrajyoti, additional, Chopra, Deepak, additional, Morsy, Mohamed A., additional, Haroun, Michelyne, additional, Aldhubiab, Bandar E., additional, Attimarad, Mahesh, additional, Nair, Anroop B., additional, Sreeharsha, Nagaraja, additional, Venugopala, Rashmi, additional, Chandrashekharappa, Sandeep, additional, Alwassil, Osama I., additional, and Odhav, Bharti, additional

Published
2019
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13. Computational, crystallographic studies, cytotoxicity and anti-tubercular activity of substituted 7-methoxy-indolizine analogues

Author

Venugopala, Katharigatta Narayanaswamy, primary, Chandrashekharappa, Sandeep, additional, Pillay, Melendhran, additional, Abdallah, Hassan H., additional, Mahomoodally, Fawzi M., additional, Bhandary, Subhrajyoti, additional, Chopra, Deepak, additional, Attimarad, Mahesh, additional, Aldhubiab, Bandar E., additional, Nair, Anroop B., additional, Sreeharsha, Nagaraja, additional, Morsy, Mohamed A., additional, Pottathil, Shinu, additional, Venugopala, Rashmi, additional, Odhav, Bharti, additional, and Mlisana, Koleka, additional

Published
2019
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17. Design, synthesis, and characterization of (1-(4-aryl)-1H-1,2,3-triazol-4-yl)methyl, substituted phenyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates against Mycobacterium tuberculosis

Author

Venugopala,Katharigatta, Rao,Dharma, Bhandary,Subhrajyoti, Pillay,Melendhran, Chopra,Deepak, Aldhubiab,Bandar, Attimarad,Mahesh, Alwassil,Osama, Harsha,Sree, Mlisana,Koleka, Venugopala,Katharigatta, Rao,Dharma, Bhandary,Subhrajyoti, Pillay,Melendhran, Chopra,Deepak, Aldhubiab,Bandar, Attimarad,Mahesh, Alwassil,Osama, Harsha,Sree, and Mlisana,Koleka

Abstract

Katharigatta N Venugopala,1,2 G B Dharma Rao,3 Subhrajyoti Bhandary,3 Melendhran Pillay,4 Deepak Chopra,3 Bandar E Aldhubiab,1 Mahesh Attimarad,1 Osama Ibrahim Alwassil,1 Sree Harsha,1 Koleka Mlisana4 1Department of Pharmaceutical Sciences, College of Clinical Pharmacy, King Faisal University, Al-Ahsa, Kingdom of Saudi Arabia; 2Department of Biotechnology and Food Technology, Durban University of Technology, Durban, South Africa; 3Department of Chemistry, Indian Institute of Science Education and Research Bhopal, Bhopal, India; 4Department of Microbiology, National Health Laboratory Services, KZN Academic Complex, Inkosi Albert Luthuli Central Hospital, Durban, South Africa Abstract: The novel (1-(4-aryl)-1H-1,2,3-triazol-4-yl)methyl, substituted phenyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate derivatives were synthesized by the click reaction of the dihydropyrimidinones, bearing a terminal alkynyl group, with various substituted aryl azides at room temperature using a catalytic amount of Cu(OAc)2 and sodium ascorbate in a 1:2 ratio of acetone and water as a solvent. The newly synthesized compounds were characterized by a number of spectroscopic techniques, such as infrared, liquid chromatography-mass spectrometry, 1H, and 13C nuclear magnetic resonance along with single crystal X-ray diffraction. The current procedure for the synthesis of 1,2,3-triazole hybrids with dihydropyrimidinones is appropriate for the synthesis of a library of analogs 7a-l and the method accessible here is operationally simple and has excellent yields. The title compounds 7a-l were evaluated for their in vitro antitubercular activity against H37RV and multidrug-resistant strains of Mycobacterium tuberculosis by resazurin microplate assay plate method and it was found that compound 7d was promising against H37RV and multidrug-resistant strains of M. tuberculosis at 10 and 15 µg/mL, respectively. Keywords: 1,2,3-triazole, dihydropyrimidinone, click chemistry, antitu

Published
2016

18. Design, synthesis, and characterization of (1-(4-aryl)-1H-1,2,3-triazol-4-yl)methyl, substituted phenyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates against Mycobacterium tuberculosis

Author

Venugopala, Katharigatta, primary, Rao, Dharma, additional, Bhandary, Subhrajyoti, additional, Pillay, Melendhran, additional, Chopra, Deepak, additional, Aldhubiab, Bandar, additional, Attimarad, Mahesh, additional, Alwassil, Osama, additional, Harsha, Sree, additional, and Mlisana, Koleka, additional

Published
2016
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19. A Green Synthesis of Carbene‐Metal‐Amides (CMAs) and Carboline‐Derived CMAs with Potent in vitro and ex vivo Anticancer Activity

Author

Nikolaos V. Tzouras, Thomas Scattolin, Alberto Gobbo, Subhrajyoti Bhandary, Flavio Rizzolio, Enrico Cavarzerani, Vincenzo Canzonieri, Kristof Van Hecke, Georgios C. Vougioukalakis, Catherine S. J. Cazin, Steven P. Nolan, Tzouras, Nikolaos V, Scattolin, Thoma, Gobbo, Alberto, Bhandary, Subhrajyoti, Rizzolio, Flavio, Cavarzerani, Enrico, Canzonieri, Vincenzo, Van Hecke, Kristof, Vougioukalakis, Georgios C, Cazin, Catherine S J, and Nolan, Steven P

Subjects
Amide, Cytotoxicity, Carbene-metal-amides, Coinage metal-N-heterocyclic carbene complexes, Green chemistry, Synthetic methods, Amides, Carbolines, Humans, Ligands, Metals, Methane, Molecular Structure, Heterocyclic Compounds, Neoplasms, Settore BIO/11 - Biologia Molecolare, Ligand, Biochemistry, Carbene-metal-amide, Drug Discovery, Coinage metal-N-heterocyclic carbene complexe, General Pharmacology, Toxicology and Pharmaceutics, Pharmacology, Synthetic method, Metal, Organic Chemistry, Heterocyclic Compound, Carboline, Molecular Medicine, Human
Abstract

The modularity and ease of synthesis of carbene-metal-amide (CMA) complexes based on the coinage metals (Au, Ag, Cu) and N-heterocyclic carbenes (NHCs) as ancillary ligands pave the way for the expansion of their applications beyond photochemistry and catalysis. Herein, we further improve the synthesis of such compounds by circumventing the use of toxic organic solvents which were previously required for their purification, and we expand their scope to include complexes incorporating carbolines as the amido fragments. The novel complexes are screened both in vitro and ex vivo, against several cancer cell lines and high-grade serous ovarian cancer (HGSOC) tumoroids, respectively. Excellent cytotoxicity values are obtained for most complexes, while the structural variety of the CMA library screened thus far, provides promising leads for future developments. Variations of all three components (NHC, metal, amido ligand), enable the establishment of trends regarding cytotoxicity and selectivity towards cancerous over normal cells.

Published
2022
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20. Structural investigation of methyl 3-(4-fluoro-benzo-yl)-7-methyl-2-phenyl-indolizine-1-carboxyl-ate, an inhibitory drug towards Mycobacterium tuberculosis .

Author

Hasija A, Bhandary S, Venugopala KN, Chandrashekharappa S, and Chopra D

Abstract

The title compound, C 24 H 18 FNO 3 , crystallizes in the monoclinic centrosymmetric space group P2 1 /n and its mol-ecular conformation is stabilized via C-H⋯O intra-molecular inter-actions. The supra-molecular network mainly comprises C-H⋯O, C-H⋯F and C-H⋯π inter-actions, which contribute towards the formation of the crystal structure. The different inter-molecular inter-actions have been further analysed via Hirshfeld surface analysis and fingerprint plots., (© Hasija et al. 2020.)

Published
2020
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21. Crystal structure of a 1:1 cocrystal of nicotinamide with 2-chloro-5-nitro-benzoic acid.

Author

Bairagi KM, Pal P, Bhandary S, Venugopala KN, Chopra D, and Nayak SK

Abstract

In the title 1:1 cocrystal, C 7 H 4 ClNO 4 ·C 6 H 6 N 2 O, nicotinamide (NIC) and 2-chloro-5-nitro-benzoic acid (CNBA) cocrystallize with one mol-ecule each of NIC and CNBA in the asymmetric unit. In this structure, CNBA and NIC form hydrogen bonds through O-H⋯N, N-H⋯O and C-H⋯O inter-actions along with N-H⋯O dimer hydrogen bonds of NIC. Further additional weak π-π inter-actions stabilize the mol-ecular assembly of this cocrystal., (© Bairagi et al. 2019.)

Published
2019
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22. Crystal structure analysis of [5-(4-meth-oxy-phen-yl)-2-methyl-2 H -1,2,3-triazol-4-yl](thio-phen-2-yl)methanone.

Author

Bhandary S, Girish YR, Venugopala KN, and Chopra D

Abstract

The title compound, C 15 H 13 N 3 O 2 S, crystallizes in the monoclinic space group P 2 1 / n and its mol-ecular conformation is stabilized via intra-molecular C-H⋯O and C-H⋯N contacts. The supra-molecular structure is mainly governed by C-H⋯N hydrogen-bonded centrosymmetric dimers, C-H⋯O and C-H⋯S hydrogen bonds and S⋯π and π-π stacking inter-actions which, together, lead to the formation of a layered crystal packing. The inter-molecular inter-actions were further evaluated through the mol-ecular electrostatic potential map and Hirshfeld fingerprint analysis.

Published
2018
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23. Structural analysis of 2-iodo-benzamide and 2-iodo- N -phenyl-benzamide.

Author

Bairagi KM, Kumar VBS, Bhandary S, Venugopala KN, and Nayak SK

Abstract

The title compounds, 2-iodo-benzamide, C 7 H 6 INO (I), and 2-iodo- N -phenyl-benzamide, C 13 H 10 INO (II), were both synthesized from 2-iodo-benzoic acid. In the crystal structure of (I), N-H⋯O and hydrogen bonds form two sets of closed rings, generating dimers and tetra-mers. These combine with C-I⋯π(ring) halogen bonds to form sheets of mol-ecules in the bc plane. For (II), N-H⋯O hydrogen bonds form chains along the a -axis direction, while inversion-related C-I⋯π(ring) contacts supported by C-H⋯π(ring) interactions generate sheets of mol-ecules along the ab diagonal.

Published
2018
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