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Functional group modification of p-aminosalicylic acid resulted in promising antitubercular agents: in-silico drug design, synthesis, & biological activity
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| Author:
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NAGENDRA BABU MENNURU, SWARNALATHA DUGASANI, SUGGALA V. SATYANARAYANA
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| Abstract:
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In the present research work, the novel anti-tubercular analogs were developed by employing the concept of in-silico drug discovery with the methodology called functional group modification. Toxicity estimation, activity prediction, determination of drug-likeness, & Molecular Docking were used to identify selective and potent anti-tubercular chemical entities followed by their synthesis, characterization, & in-vitro activity estimation. p-Aminosalicylic acid (PAS) was selected as a lead molecule to develop structural analogs. A total of 20 analogs were designed and screened for their in-silico activity and toxicity estimation. Out of 20, only 5 analogs were selected to proceed for synthesis, characterization, and antitubercular activity screening. Results showed that most of the designed and selected structural analogs of PAS possess strong antitubercular activity than the PAS and standard drugs, pyrazinamide, ciprofloxacin, & streptomycin.
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| Keyword:
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PAS, Antitubercular activity, Functional group modification, Molecular Docking, PASSOnline
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| EOI:
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| DOI:
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https://doi.org/10.31838/ijpr/2021.13.02.299
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| Download:
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