The QSAR study of pyridothienopyrimidine derivatives as antimicrobial activities against pseudomonas aeruginosa
DOI:
https://doi.org/10.46542/pe.2024.243.363369Keywords:
Antimicrobial, In silico, Pseudomonas aeruginosa, QSARAbstract
Background: Antimicrobial resistance (AMR) cases have been widespread in the last decade. To overcome this, new drugs need to be discovered and developed.
Objective: This research aims to develop antimicrobial candidates; some research has found that some compounds with pyridothienopyrimidine derivatives can inhibit the growth of pseudomonas aeruginosa.
Methods: The in silico approach method, along with the quantitative structure-activity relationship (QSAR) technique, plays an important role in discovering and developing new drugs. This study focused on developing pyridothienopyrimidine derivatives that are much more potent by making the best QSAR equation of 12 pyridothienopyrimidine derivatives tested in vitro for their antimicrobial activity against pseudomonas aeruginosa.
Results: The best QSAR equation was obtained from pyridothienopyrimidine derivatives as antimicrobial activity pseudomonas aeruginosa, with pMIC=-0.102 (±1.418) Log S-1.017 (±0.370) ELUMO -0.017 (±0.012) MR-3.544 (±1.418) (n=12; Sig = 0.001; R = 0.943; R2 = 0.890; F= 21.558; Q2=0.62).
Conclusions: Increasing the antimicrobial activity of pyridothienopyrimidine derivatives against pseudomonas aeruginosa can be achieved by decreasing Log S, ELUMO, and molar refractivity. The best QSAR equation can be a tool to obtain a more potential new chemical structure model and reduce trials and errors.
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