Design, Synthesis and Molecular Docking Studies of Novel Thiadiazole Analogues with Potential ANTIMICROBIAL and Antiinflammatory Activities

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Author(s): Dinesh Kumar Mehta*, Poonam Taya, Rina Das, Kamal Dua.

Journal Name: Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry

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Background: Chemical modification of thiadiazole may lead to a potent therapeutic agent. In this study, biological properties of thiadiazole derivatives were evaluated by assessing their antimicrobial and anti-inflammatory activities.

Methods: A series of novel derivatives of N-(5-(1-methyl-indol-3-yl)-1,3,4-thiadiazol-2-yl)-2-(5-substitutedphenyl)-3-(phenylamino)-4,5-dihydropyrazol-1-yl) acetamide have been synthesized and evaluated for antimicrobial activity. Anti-inflammatory activity was done using carrageenan-induced inflammation in rat paw edema model. In-silico molecular docking studies of the synthesized compounds were done on crystal structures of Aspergillus niger, Bacillus subtilis, Candida albicans, Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus and Cyclooxygenase-2 (obtained from using GRIP batch docking method of V-life MDS 3.0 software. The structures of newly synthesized compounds were confirmed by FT-IR, 1H-NMR, 13C-NMR and Mass spectroscopy.

Results and Conclusion: Antimicrobial and Anti-inflammatory activity study of the novel synthesized compounds were screened. Synthesized compounds having methoxy substitution on the 3rd and 4th positions of aromatic ring are utmost active amongst all the derivatives. Compounds 6d, 6i, 6j and 6l were found to possess good anti-inflammatory activity having percentage of inhibition to the extent of 46.8 %, 48.1 %, 49.4 %, and 48.5% as compared with Diclofenac. The experimental results were further supported by molecular docking analysis describing the better interaction patterns.

Keywords: Anti-inflammatory, Antimicrobial, In-silico docking, Thiadiazole.Anti-inflammatory, Antimicrobial, In-silico docking, Thiadiazole.Anti-inflammatory, Antimicrobial, In-silico docking, Thiadiazole.

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(E-pub Ahead of Print)
DOI: 10.2174/1871520619666190307162442
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