The Role of AI in Drug Discovery.

The emergence of Artificial Intelligence (AI) in drug discovery marks a pivotal shift in pharmaceutical research, blending sophisticated computational techniques with conventional scientific exploration to break through enduring obstacles. This review paper elucidates the multifaceted applications of AI across various stages of drug development, highlighting significant advancements and methodologies. It delves into AI's instrumental role in drug design, polypharmacology, chemical synthesis, drug repurposing, and the prediction of drug properties such as toxicity, bioactivity, and physicochemical characteristics. Despite AI's promising advancements, the paper also addresses the challenges and limitations encountered in the field, including data quality, generalizability, computational demands, and ethical considerations. By offering a comprehensive overview of AI's role in drug discovery, this paper underscores the technology's potential to significantly enhance drug development, while also acknowledging the hurdles that must be overcome to fully realize its benefits.

Performance of Pristine versus Magnetized Orange Peels Biochar Adapted to Adsorptive Removal of Daunorubicin: Eco-Structuring, Kinetics and Equilibrium Studies.

Drugs and pharmaceuticals are an emergent class of aquatic contaminants. The existence of these pollutants in aquatic bodies is currently raising escalating concerns because of their negative impact on the ecosystem. This study investigated the efficacy of two sorbents derived from orange peels (OP) biochar (OPBC) for the removal of the antineoplastic drug daunorubicin (DNB) from pharmaceutical wastewater. The adsorbents included pristine (OPBC) and magnetite (Fe3O4)-impregnated (MAG-OPBC) biochars. Waste-derived materials offer a sustainable and cost-effective solution to wastewater bioremediation. The results showed that impregnation with Fe3O4 altered the crystallization degree and increased the surface area from 6.99 m2/g in OPBC to 60.76 m2/g in the case of MAG-OPBC. Placket-Burman Design (PBD) was employed to conduct batch adsorption experiments. The removal efficiency of MAG-OPBC (98.51%) was higher compared to OPBC (86.46%). DNB adsorption onto OPBC followed the D-R isotherm, compared to the Langmuir isotherm in the case of MAG-OPBC. The maximum adsorption capacity (qmax) was 172.43 mg/g for MAG-OPBC and 83.75 mg/g for OPBC. The adsorption kinetics for both sorbents fitted well with the pseudo-second-order (PSO) model. The results indicate that MAG-OPBC is a promising adsorbent for treating pharmaceutical wastewater.

Novel Polyepoxysuccinic Acid-Grafted Polyacrylamide as a Green Corrosion Inhibitor for Carbon Steel in Acidic Solution.

Utilizing green corrosion inhibitors has been classified among the most efficient and economical mitigation practices against metallic degradation and failure. This study aims to integrate the features of green and complementary properties of polyepoxysuccinic acid (PESA) and polyacrylamide (PAM) for steel corrosion inhibition. A novel PESA-grafted-PAM (PESAPAM) has been first-ever synthesized in this research study and deployed as a corrosion inhibitor for C-steel in 1.0 M HCl solution. Eco-toxicity prediction confirmed the environmentally friendly properties acquired by the synthesized inhibitor. Electrochemical, kinetics, and surface microscopic studies were carried out to gain a holistic view of C-steel corrosion behavior with the PESAPAM. Furthermore, the performance of PESAPAM was compared with that of the pure PESA under the same testing conditions. Results revealed predominant inhibitive properties of PESAPAM with an inhibition efficiency (IE) reaching 90% at 500 mg·L-1 at 25 °C. Grafting PAM onto the PESA chain showed an overall performance improvement of 109% from IE% of 43 to 90%. Electrochemical measurements revealed a charge transfer-controlled corrosion mechanism and the formation of a thick double layer on the steel surface. The potentiodynamic study classified PESAPAM as a mixed-type inhibitor. Furthermore, the investigation of C-steel corrosion kinetics with the presence of PESAPAM predicted an activation energy of 85 kJ·mol-1, correlated with a physical adsorption behavior. Finally, performed scanning electron microscopy and energy-dispersive X-ray analyses confirmed the adsorption of PESA and PESAPAM, with superior coverage of PESAPAM onto the steel surface.