Probing the hybridized triazole-chalcones: an in-depth investigations of molecular structure journey towards antibacterial potential against DNA gyrase Keshav Kumar Harish, Vinuta Kamat, Omantheswara Nagaraja, Bhavya Nelligere Revanna, C. H. A. Rajeena, et al. Journal of Biomolecular Structure and Dynamics, 2026 The present study delves into the comprehensive structural investigations of the six Chalcone derivatives (4A-F), each featuring the 1, 2, 3 triazole linkages. The work commences with the synthesis by employing a multifaceted approach to unravel its molecular properties and potential biological significance. Single crystal X-ray diffraction technique was used to determine the precise 3D structure of the grown single crystals of 4D and 4F. The crystal structure exhibited significant investigations on intermolecular interactions, particularly hydrogen bonding, π-π stacking, Van der Waals forces and other intra-intermolecular interactions contributing to the molecular assembly. Density Functional Theory (DFT) was employed using the B3LYP functional and 6-311++ G (d, p) basis set to explore compound's electronic structure and physicochemical properties. Quantum theory of atoms in molecule (QTAIM) and non-covalent interactions (NCI) analysis provided insights into the topology of the compounds. Further the biological assessments were performed to know the antimicrobial properties of the compounds against both gram-negative and gram-positive bacteria. The research also culminated the evaluation of the drug-likeness of the compounds, drawing upon ADME-T predictions. Further, in silico molecular docking and dynamics simulation analysis were conducted to anticipate the most favorable binding configuration of the derivatives within the active site cavity of the Type II topoisomerase DNA gyrase receptors. In vitro antimicrobial study was also performed and it demonstrated notable results. Overall, this extensive study offers a deep study into the structural intricacies of these compounds, providing insights for chemical and biological evaluations, particularly in the context of bacterial enzyme inhibition.
Design, Synthesis, and Fungicidal Activity of a New Class of Thiadiazolylpyrimidine Carboxamide Derivatives Against R. solani Kuhn Hari Krishnapura Nagaraja Rao, Vishwa B. Das, Vinuta Kamat, Mahesh Akki, Boja Poojary, et al. Chemistry and Biodiversity, 2025 Effectively managing phytopathogenic fungi, which can swiftly infect a variety of crops and potentially evolve resistance to common commercial fungicides, presents substantial challenges. Rice sheath blight, caused by Rhizoctonia solani Kuhn, imperils over half of the global population and poses a severe economic threat to rice production. This disease, exacerbated by a dearth of resistance genes, intensified nitrogen fertilizer application, and the proliferation of high‐yielding cultivars, is prevalent in India and beyond. Given the urgent need for novel bioactive compounds, pyrimidine derivatives have emerged as promising candidates due to their diverse biological activities. In this study, thiadiazolylpyrimidines bearing amide moieties (7a–r) were synthesized in satisfactory yields with the aim of discovering potent antifungal agents. Subsequently, their efficacy against R. solani was evaluated in vitro. Notably, compounds 7a, 7f, and 7k exhibited moderate activity, and compound 7o exhibited excellent inhibition of fungal growth, recording percent inhibitions of 50.00, 37.70, 55.70, and 100.00, at the concentration of 150 ppm, respectively.
Chemistry, Crystallography, In Silico Docking, and Biological Studies of 6-(4-Substituted phenyl) Imidazo [2, 1-b] thiazol-3-yl Substituted Methanones as Anticancer Agents IJ Gopikumar, K Pandurangan, JS Thakur, SK Nayak, V Kamat, ... Journal of Molecular Structure, 146304 , 2026 2026
Larvicidal efficiency of newly synthesized dihydropyrimido [4, 5-d] pyrimidine derivatives against Anopheles arabiensis mosquito V Kamat, M Akki, B Poojary, A Kumar, RM Gleiser, ... Journal of Molecular Structure, 146257 , 2026 2026
S-Alkylated Pyridyl-Linked Oxadiazole Thione Derivatives: Synthesis, Dual α-Amylase/α-Glucosidase Inhibition, and Anti-Inflammatory Evaluation NR Shruthi, VB Das, V Kamat, M Akki, DA Barretto, B Poojary, ... Journal of Molecular Structure, 146171 , 2026 2026
Design, Synthesis, and Fungicidal Activity of a New Class of Thiadiazolylpyrimidine Carboxamide Derivatives Against R. solani Kuhn H Krishnapura Nagaraja Rao, VB Das, V Kamat, M Akki, B Poojary, ... Chemistry & Biodiversity 22 (12), e01520 , 2025 2025
Design and evaluation of pyridine-linked 1, 3, 4-oxadiazole-triazole heterocycles: a synthetic, computational and biological study B Poojary, VB Das, V Kamat, VC Sangamesh, DA Barreto, M Akki, ... Journal of the Iranian Chemical Society 22 (10), 2065-2080 , 2025 2025 Citations: 1
A Click chemistry approach for the synthesis of triazole linked vanillin scaffolds as potent pharmacophores: anti-diabetic, anti-inflammatory, antioxidant, molecular docking … V Babagond, K Katagi, M Akki, V Kamat, DA Barretto, A Jaggal, ... Polycyclic Aromatic Compounds 45 (9), 1717-1740 , 2025 2025 Citations: 4
Advances in the development of potent heterocyclic anticancer agents: a critical review SG Nayak, VB Das, V Kamat, V KD Synthetic Communications 55 (19), 1437-1463 , 2025 2025 Citations: 3
One-Pot Synthesis of Oxadiazole-Imidazole Scaffolds: Anti-Inflammatory, Antioxidant Activity, Molecular Docking, Solvatochromism, and DFT Studies V Babagond, K Katagi, M Akki, V Kamat, A Jaggal, S Kademani Russian Journal of General Chemistry 95 (10), 2832-2844 , 2025 2025
Benzimidazothiazole derivatives: Synthesis and multifunctional evaluation for antioxidant, anticancer, and anti-inflammatory activities AR Patil, BC Yallur, V Kamat, DH Manjunatha, AK Shettar, JH Hoskeri, ... Journal of Molecular Structure, 143835 , 2025 2025
Design and synthesis of potent coumarin-1, 2, 3-triazole conjugates: An approach to docking studies for their therapeutic applications A Jaggal, KS Katagi, M Akki, V Babagond, V Kamat, DA Barretto, ... Journal of Molecular Structure, 143519 , 2025 2025 Citations: 4
Unique Naphthalimide‐Imidazole Turn Off Fluorosensor for Selective Sensing of Fe +3 and Bioimaging Applications A Jaggal, KS Katagi, V Babagond, M Akki, V Kamat, S Kademani Luminescence 40 (6), e70209 , 2025 2025
5-(substitutedphenyl)-7-thioxo-7, 8-dihydropyrimido [4, 5-d] pyrimidine-2, 4 (1H, 3H)-dione analogues as antibacterial agents KN Venugopala, PK Deb, V Kamat, R Santosh, B Poojary, MS Kugaji, ... US Patent 12,297,204 , 2025 2025
Recent Advances in Graphene-Based Metal Oxide Composites for Supercapacitors: A Comprehensive Review RSB Basappa C. Yallur, Madhuri P. Rao, M. Harshitha, Deepa Basrur, Prabhu H ... Advanced Sustainable Systems, 2500121 , 2025 2025 Citations: 29
Harnessing Hemidesmus indicus for eco-friendly CuO nanoparticle synthesis and evaluating its antioxidant and mosquito larvicidal activities AA Kamble, BK Sarojini, RK Chalannavar, V Kamat, R Bhat Results in Surfaces and Interfaces 19, 100470 , 2025 2025 Citations: 6
WELPSA: A Green Catalyst Mediated Microwave Assisted Efficient Synthesis of Novel 5‐Aminopyrazole‐4‐Carbonitrile Derivatives as Anticancer Agents (MCF‐7, A‐549) and In Silico … AR Nesaragi, V Kamat, S Chapi, H Guddappa, S TM, A Chandu, ... Archiv der Pharmazie 358 (4), e202500055 , 2025 2025 Citations: 3
Chalcone-based Turn-Off Chemosensor for Selective and Susceptible Detection of Fe 2+ Ions: Spectroscopic and DFT Investigations BN Revanna, V Kamat, A Swamynayaka, KK Harish, K Venkatesha, ... Journal of Fluorescence 35 (3), 1781-1795 , 2025 2025 Citations: 4
Microwave expedited Cu (I) catalyzed regioselective 1, 2, 3-triazoles as Mycobacterium Tuberculosis H37Rv inhibitors, in vitro α-amylase and α-glucosidase inhibition, in silico … AR Nesaragi, V Kamat, TM Sharanakumar, A Chandu, DA Barretto, ... Journal of Molecular Structure 1322, 140486 , 2025 2025 Citations: 6
5-(substitutedphenyl)-7-thioxo-7, 8-dihydropyrimido [4, 5-d] pyrimidine-2, 4 (1H, 3H)-dione analogues as antibacterial agents KN Venugopala, PK Deb, V Kamat, R Santosh, B Poojary, MS Kugaji, ... US Patent 12,221,450 , 2025 2025
A click-chemistry based strategy for synthesizing coumarin piperazine analogues: Assessment of anti-tubercular, anti-cancer, anti-inflammatory and antioxidant potentials A Jaggal, KS Katagi, M Akki, V Babagond, V Kamat, S Joshi Journal of Molecular Structure 1320, 139388 , 2025 2025 Citations: 11
5-(Substitutedphenyl)-7-Imino-7, 8-Dihydropyrimido [4, 5-d] pyrimidine-2, 4 (1H, 3H)-dione analogues as anti-inflammatory agents KN Venugopala, PK Deb, V Kamat, R Santosh, B Poojary, MS Kugaji, ... US Patent 12,187,733 , 2025 2025
MOST CITED SCHOLAR PUBLICATIONS
Pyridine- and Thiazole-Based Hydrazides with Promising Anti-inflammatory and Antimicrobial Activities along with Their In Silico Studies V Kamat, R Santosh, B Poojary, SP Nayak, BK Kumar, ... ACS omega 5 (39), 25228-25239 , 2020 2020.0 Citations: 130
Characterization studies of novel series of cobalt (II), nickel (II) and copper (II) complexes: DNA binding and antibacterial activity V Adimule, BC Yallur, V Kamat, PM Krishna Journal of pharmaceutical investigation 51 (3), 347-359 , 2021 2021.0 Citations: 73
Novel pyrazole‐clubbed thiophene derivatives via Gewald synthesis as antibacterial and anti‐inflammatory agents SG Nayak, B Poojary, V Kamat Archiv der Pharmazie 353 (12), 2000103 , 2020 2020.0 Citations: 52
Pyrimidines: a new versatile molecule in the drug development field, scope, and future aspects KN Venugopala, V Kamat Pharmaceuticals 17 (10), 1258 , 2024 2024.0 Citations: 35
Synthesis of novel Schiff bases using 2-Amino-5-(3-fluoro-4-methoxyphenyl) thiophene-3-carbonitrile and 1, 3-Disubstituted pyrazole-4-carboxaldehydes derivatives and their … D Puthran, B Poojary, N Purushotham, N Harikrishna, SG Nayak, V Kamat Heliyon 5 (8) , 2019 2019.0 Citations: 33
Synthesis, anti-inflammatory, antibacterial, and antioxidant evaluation of novel pyrazole-linked hydrazone derivatives V Kamat, KD Venuprasad, AJ Shadakshari, RS Bhat, A D'souza, S Chapi, ... Journal of Molecular Structure 1312, 138634 , 2024 2024.0 Citations: 31
Recent Advances in Graphene-Based Metal Oxide Composites for Supercapacitors: A Comprehensive Review RSB Basappa C. Yallur, Madhuri P. Rao, M. Harshitha, Deepa Basrur, Prabhu H ... Advanced Sustainable Systems, 2500121 , 2025 2025.0 Citations: 29
In vitro α-amylase and α-glucosidase inhibition study of dihydropyrimidinones synthesized via one-pot Biginelli reaction in the presence of a green catalyst V Kamat, DA Barretto, B Poojary, A Kumar, VB Patil, S Hamzad Bioorganic Chemistry 143, 107085 , 2024 2024.0 Citations: 28
Synthesis, molecular docking, antibacterial, and anti‐inflammatory activities of benzimidazole‐containing tricyclic systems V Kamat, BC Yallur, B Poojary, VB Patil, SP Nayak, PM Krishna, SD Joshi Journal of the Chinese Chemical Society 68 (6), 1055-1066 , 2021 2021.0 Citations: 28
Catalytic role in Biginelli reaction: Synthesis and biological property studies of 2‐oxo/thioxo‐1, 2, 3, 4‐tetrahydropyrimidines V Kamat, DS Reddy, A Kumar Archiv der Pharmazie 356 (6), 2300008 , 2023 2023.0 Citations: 14
Novel thiazolidin‐4‐one clubbed thiophene derivatives via Gewald synthesis as anti‐tubercular and anti‐inflammatory agents SG Nayak, B Poojary, V Kamat, D Puthran Journal of the Chinese Chemical Society 68 (6), 1116-1127 , 2021 2021.0 Citations: 14
A click-chemistry based strategy for synthesizing coumarin piperazine analogues: Assessment of anti-tubercular, anti-cancer, anti-inflammatory and antioxidant potentials A Jaggal, KS Katagi, M Akki, V Babagond, V Kamat, S Joshi Journal of Molecular Structure 1320, 139388 , 2025 2025.0 Citations: 11
Synthesis and antibacterial evaluation of pyrazolines carrying (benzyloxy) benzaldehyde moiety CHA Rajeena, V Kamat, VB Patil, SP Nayak, S Khanapure, DA Barretto, ... Journal of the Iranian Chemical Society 19 (5), 1641-1650 , 2022 2022.0 Citations: 10
S., Barretto, DA, & Vootla, SK (2020). Pyridine-and Thiazole-Based Hydrazides with Promising Anti-inflammatory and Antimicrobial Activities along with Their In Silico Studies V Kamat, R Santosh, B Poojary, SP Nayak, BK Kumar, ... ACS Omega, 5 (39), 25228 25239 , 0 Citations: 10
Synthesis, antimycobacterial, cytotoxicity, anti‐inflammatory, in silico studies and molecular dynamics of pyrazole‐embedded thiazolidin‐4‐one hybrids V Kamat, B Poojary, D Puthran, VB Das, BK Kumar, M Sankaranarayan, ... Archiv der Pharmazie 356 (3), 2200444 , 2023 2023.0 Citations: 9
Harnessing Hemidesmus indicus for eco-friendly CuO nanoparticle synthesis and evaluating its antioxidant and mosquito larvicidal activities AA Kamble, BK Sarojini, RK Chalannavar, V Kamat, R Bhat Results in Surfaces and Interfaces 19, 100470 , 2025 2025.0 Citations: 6
Microwave expedited Cu (I) catalyzed regioselective 1, 2, 3-triazoles as Mycobacterium Tuberculosis H37Rv inhibitors, in vitro α-amylase and α-glucosidase inhibition, in silico … AR Nesaragi, V Kamat, TM Sharanakumar, A Chandu, DA Barretto, ... Journal of Molecular Structure 1322, 140486 , 2025 2025.0 Citations: 6
Fabrication of pullulan/Syzygium kanarense-ZnO nanocomposite films for effective topical treatment of diabetes-induced wounds AA Kamble, BK Sarojini, MS Divakar, V Kamat, DA Barretto, ... Next Nanotechnology 7, 100176 , 2025 2025.0 Citations: 6
Synthesis, characterization, and evaluation of pyrimidinone-linked thiazoles: DFT analysis, molecular docking, corrosion inhibition, and bioactivity studies B Kallauraya, RS Bhat, SI Bhat, V Kamat, M Akki, A Kumar, K Jyothi, ... Heliyon 10 (20) , 2024 2024.0 Citations: 6
A Click chemistry approach for the synthesis of triazole linked vanillin scaffolds as potent pharmacophores: anti-diabetic, anti-inflammatory, antioxidant, molecular docking … V Babagond, K Katagi, M Akki, V Kamat, DA Barretto, A Jaggal, ... Polycyclic Aromatic Compounds 45 (9), 1717-1740 , 2025 2025.0 Citations: 4
