Predicting the Spectrum of BiologicalActivity, Adverse Effects, and Toxicity ofAceclofenac Using Prediction of ActivitySpectra for Substances Software

Abstract

Background: The present investigation was conducted to assess the overall biological potential of existing
therapeutic agents and drug-like organic compounds based on their inherent physicochemical and structural
characteristics. Recent advances in cheminformatics and bioinformatics have significantly enhanced the application
of in silico techniques for predicting the biological activities of organic molecules, making computational
prediction an important strategy in modern drug discovery and medicinal chemistry. Prediction of Activity Spectra
for Substances (PASS) is a web-based computational platform developed for the simultaneous prediction of
multiple pharmacological and toxicological properties of drug-like compounds. The predicted biological profile is
primarily associated with the molecular structure and physicochemical attributes of the compound; therefore, the
activity spectrum is considered an intrinsic property of a molecule. In the present study, the biological activities and
possible toxicological effects of the analgesic drug aceclofenac were predicted using PASS software to evaluate its
pharmacological potential and drug-likeness characteristics. Result: The prediction results demonstrated significant
Pa values for several activities, including CYP2J2 substrate (0.951), CYP2J substrate (0.945), antipyretic activity
(0.876), HIF1A expression inhibition (0.857), chlordecone reductase inhibition (0.827), and treatment of phobic
disorders (0.826). These findings indicate the potential anticancer, anti-inflammatory, antimicrobial, antipyretic,
anxiolytic, and antidepressant effects of aceclofenac. The software also predicted several adverse and toxic effects,
such as anemia (0.966), gastrointestinal hemorrhage (0.958), peptic ulcer (0.921), nephrotic syndrome (0.910),
and hepatitis (0.913), which suggests the possibility of severe gastrointestinal, renal, and hepatic complications
associated with this drug. Further in vitro and in vivo investigations are necessary to validate the predicted
pharmacological and toxicological activities of this compound.