2. Thesis and Dissertations

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    Design and Development of New Pyrazine-Based Molecules as Potent Antitubercular Agents
    (National Institute of Technology Karnataka, Surathkal, 2024) Shivakumar; D, Udayakumar
    Tuberculosis (TB) remains a significant global health concern, with millions of new cases and deaths reported each year. The emergence of drug-resistant strains, such as multidrug-resistant tuberculosis (MDR-TB) and extensively drug-resistant tuberculosis (XDR-TB), has underscored the need for more effective antitubercular treatments. Pyrazine, a versatile compound capable of forming hydrogen bonds and dipole-dipole interactions, has garnered attention for its potential in developing new drugs due to its wide range of pharmacological applications. To capitalize on this, we aimed to create novel molecules by incorporating various potent heterocyclic motifs into the pyrazine structure. We successfully designed five new series of pyrazine-based compounds through molecular hybridization, structural modification, and bioisosterism. These series include derivatives incorporating 1,3,4-oxadiazole/[1,2,4] triazolo[3,4-b][1,3,4]thiadiazine (T1-T18), 1,2,4-triazole (T19-T36), pyrazine hydrazinylidene derivatives with a benzenesulfonate scaffold (T37-T52), 4-quinazolinone (T53-T68), and 2-aminophenyl and 2-oxoacetyl incorporated pyrazine-2-carbohydrazide derivatives (T69-T88). These compounds were synthesized using multistep synthetic protocols and characterized using 1H-NMR, 13C-NMR, and HRMS techniques. Furthermore, we evaluated the synthesized compounds for their in vitro antitubercular activity against the mycobacterium tuberculosis H37Rv strain, as well as their antibacterial activity against S. aureus, S. mutans, E. coli, and S. Typhi, and antifungal activity against A. niger. Additionally, we assessed the cytotoxicity of active molecules on non-cancerous cells using an MTT assay. To gain insights into their mechanism of action, we conducted in silico ADMET, DFT calculations, and molecular docking studies.
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    Synthesis of Some New Pyrazole Derivatives and Their Antituberculosis Screening
    (National Institute of Technology Karnataka, Surathkal, 2017) Nandam, Harikrishna; Isloor, Arun M.
    Antibiotics improve the better living life in the world for human as well as animals. Many types of bacteria are dramatically reduces illnesses and deaths caused by various infections. Therefore, it occupies great importance to discover newer, effective and safer drugs in the modern world. In the last few decades, the process of drug discovery program has undergone fundamental transformation to synthesize customs molecules and new chemical entities (NCEs). Organic synthesis approaches towards designing, innovation and low molecular chemical structures, which are easily available, biologically active, will definitely aid in combating the ailments prevailing universally. Although, the increasing cost for discovery of such molecules in terms of research and development, analysis, in vitro and in vivo studies for new sites were worries the pharmaceutical research. Newer heterocyclic compounds are being employed constantly in the hope of striking a proper perspective in combating the pathogen bacterial infections. A systemic investigation of this class of heterocyclic lead revealed that, pyrazole and its derivatives are well known nitrogen containing heterocyclic compounds occupy an important role in medicinal chemistry with wide variety of biological properties. Owing to this therapeutic degree of pyrazole and its derivatives, in the current research work, it has been planned to find out various potent heterocyclic moieties with pyrazole through active functional systems to form a new molecular framework. Accordingly, different libraries of pyrazole based compounds comprising of thiazole (T1-12), pyrazoline (T13-27), 1,4-dihydropyridine (T28-45), 1,3,4-oxadiazole (T46-54), [1,2,4]triazolo[3,4-b] [1,3,4]thiadiazole (T55-63), benzimidazole (T64-79) and trifluoromethylbenzyloxy derivatives (T80-97) have been designed and synthesized. Newly synthesized chemical derivatives were confirmed by various spectroscopic techniques viz. FT-IR, 1H-NMR, 13C-NMR, LC-MS and elemental analyses. Additionally, three dimension structures of few molecules were confirmed by single crystal X-ray diffraction (S-XRD) studies. Further, the target compounds were subjected to screen preliminary in vitro antitubercular, antibacterial and antifungal activities. The active molecules were identified and tested for their cytotoxicity studies against non-cancerous cells.