PENGEMBANGAN SENYAWA ANALGESIK TURUNAN ASAM 5-BROMO-O-BENZOIL SALISILAT(3) SECARA IN SILICO [(3):3,4-Cl₂; 4-CF₃; 4-NO₂; 4-Br; 4F-3CF₃]

Background: Analgesic compounds can be found in medicines, which are used to suppress and relieve pain and relieve pain without losing consciousness suffered by all individuals. One class of analgesic drugs is salicylic acid derivatives (non-opioid group), namely acetyl salicylic acid, but the use of these drugs in treating pain has begun to be abandoned due to shortcomings, the side effects caused by these drugs, namely that they can irritate the stomach. In an effort to develop new, more optimal analgesic drugs, the molecular structure was modified using the Topliss approach, then activity and ADMET profiles were predicted using the in silico method.
Purpose : This study aims to predict analgesic activity as well as pharmacokinetic values (ADME) and toxicity of 5-bromo-O-benzoyl salicylic acid derivative compounds.
Methods : Prediction of analgesic activity was carried out through molecular docking using Autodock PyRx series 0.8. Prediction of pharmacokinetic profiles (ADME) and compound toxicity using the pKCSM web server.
Result and Conclusions : The results obtained show that the five compounds the 5-bromo-O-benzoyl salicylic acid derivative (3) has higher predicted binding energy values and inhibition constants when compared to the 5-bromo-O-benzoyl salicylic acid derivative compound and its parent compound. The five derivative compounds met Lipinski's five law criteria and had a fairly good predicted pharmacokinetic profile and higher toxicity because there were two test compounds that had hepatotoxicity. Thus, based on the predicted results of analgesic activity, pharmacokinetic and toxicity profiles of the five 5-bromo-O-benzoyl salicylic acid derivative compounds (3) are not suitable for synthesis.