Design and synthesis of isoniazid-based pyrazolines as potential inhibitors of Mycobacterium tuberculosis with promising radical scavenging action: In-vitro and in-silico evaluations

Rasgania, Jyoti; Gavadia, Renu; Varma-Basil, Mandira; Chauhan, Varsha; Kumar, Sanjay; Mor, Satbir; Singh, Devender; Jakhar, Komal

doi:10.1016/j.molstruc.2023.136657

Journal of Molecular Structure

2024

DOI: 10.1016/j.molstruc.2023.136657

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Design and synthesis of isoniazid-based pyrazolines as potential inhibitors of Mycobacterium tuberculosis with promising radical scavenging action: In-vitro and in-silico evaluations

Jyoti Rasgania,

Renu Gavadia,

Mandira Varma-Basil

et al.

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2024

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Cited by 7 publications

References 48 publications

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Synthesis of Indole‐Linked Thiadiazoles and their Anticancer Action against Triple‐Negative Breast Cancer

Gavadia,

Rasgania,

Sahu

et al. 2024

Chemistry & Biodiversity

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With a lack of targeted therapy and significantly high metastasis, heterogeneity, and relapse rates, Triple‐Negative Breast Cancer (TNBC) offers substantial treatment challenges and demands more chemotherapeutic interventions. In the present study, indole‐endowed thiadiazole derivatives have been synthesized and screened for antiproliferative potency against the triple‐negative breast cancer MDA‐MB‐231 cell line. Compound 4h, possessing chlorophenyl moiety, displays the best anticancer potency (IC50: 0.43 μM) in the cell viability assay. The title compounds demonstrate substantial docking competency against the EGFR receptor (PDB ID: 3POZ), validating their in‐vitro ant proliferative action. With a high docking score (‐9.9 to ‐8.7 kcal/mol), the indole hybrids display significant binding propensity comparable to the co‐crystallized ligand TAK‐285 and occupy a similar strategic position in the active domain of the designated receptor. The quantum and electronic properties of the integrated templates are evaluated through DFT, and optimal values of the deduced global reactivity indices, such as energy gap, electronegativity, ionization potential, chemical potential, electrophilicity, etc., suggest their apt biochemical reactivity. The indole hybrids show near‐appropriate pharmacokinetic efficacy and bioavailability in the in‐silico studies, indicating their candidacy for potential drug usage. Promising in‐vitro anticancer action and binding interfaces project indole conjugates as potential leads in addressing the TNBC dilemma.

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Synthesis of Indole‐Linked Thiadiazoles and their Anticancer Action against Triple‐Negative Breast Cancer

Gavadia,

Rasgania,

Sahu

et al. 2024

Chemistry & Biodiversity

Self Cite

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Design and synthesis of triazole-functionalized isatin hybrids with potent anti-proliferative action against triple-negative breast cancer MDA-MB-231 cell line: a hybrid pharmacophore approach

Rasgania,

Gavadia,

Nimesh

et al. 2023

J IRAN CHEM SOC

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Synthesis, anti-inflammatory, antibacterial, and antioxidant evaluation of novel pyrazole-linked hydrazone derivatives

Kamat,

Venuprasad,

Shadakshari

et al. 2024

Journal of Molecular Structure

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Design and synthesis of isoniazid-based pyrazolines as potential inhibitors of Mycobacterium tuberculosis with promising radical scavenging action: In-vitro and in-silico evaluations

Cited by 7 publications

References 48 publications

Synthesis of Indole‐Linked Thiadiazoles and their Anticancer Action against Triple‐Negative Breast Cancer

Synthesis of Indole‐Linked Thiadiazoles and their Anticancer Action against Triple‐Negative Breast Cancer

Design and synthesis of triazole-functionalized isatin hybrids with potent anti-proliferative action against triple-negative breast cancer MDA-MB-231 cell line: a hybrid pharmacophore approach

Synthesis, anti-inflammatory, antibacterial, and antioxidant evaluation of novel pyrazole-linked hydrazone derivatives

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