DrugCentral monitors new drug approvals and standardizes drug information. The current update contains 285 drugs (131 for human use). New additions include: (i) the integration of veterinary drugs (154 for animal use only), (ii) the addition of 66 documented off-label uses and iii) the identification of adverse drug events from pharmacovigilance data for pediatric and geriatric patients. Additional enhancements include chemical substructure searching using SMILES and ‘Target Cards’ based on UniProt accession codes. Statistics of interests include the following: (i) 60% of the covered drugs are on-market drugs with expired patent and exclusivity coverage, 17% are off-market, and 23% are on-market drugs with active patents and exclusivity coverage; (ii) 59% of the drugs are oral, 33% are parenteral and 18% topical, at the level of the active ingredients; (iii) only 3% of all drugs are for animal use only; however, 61% of the veterinary drugs are also approved for human use; (iv) dogs, cats and horses are by far the most represented target species for veterinary drugs; (v) the physicochemical property profile of animal drugs is very similar to that of human drugs. Use cases include azaperone, the only sedative approved for swine, and ruxolitinib, a Janus kinase inhibitor.

Background: The design of chemical libraries, an early step in agrochemical discovery programs, is frequently addressed by means of qualitative physicochemical and/or topological rule-based methods. The aim of this study is to develop quantitative estimates of herbicide- (QEH), insecticide- (QEI), fungicide- (QEF), and, finally, pesticide-likeness (QEP). In the assessment of these definitions, we relied on the concept of desirability functions. Results: We found a simple function, shared by the three classes of pesticides, parameterized particularly, for six, easy to compute, independent and interpretable, molecular properties: molecular weight, logP, number of hydrogen bond acceptors, number of hydrogen bond donors, number of rotatable bounds and number of aromatic rings. Subsequently, we describe the scoring of each pesticide class by the corresponding quantitative estimate. In a comparative study, we assessed the performance of the scoring functions using extensive datasets of patented pesticides. Conclusions: The hereby-established quantitative assessment has the ability to rank compounds whether they fail well-established pesticide-likeness rules or not, and offer an efficient way to prioritize (class-specific) pesticides. These findings are valuable for the efficient estimation of pesticide-likeness of vast chemical libraries in the field of agrochemical discovery.

The rapid increase of industrial activities leads to serious environmental pollution, especially, in aqueous systems and particularly with heavy metals. Cadmium, one of the most poisonous elements, is rapidly accumulated in the human body, therefore, the efficient removal of cadmium ions from wastewater is an urgent need. Coordination networks (CNs) and its subdivision metal-organic frameworks (MOFs), are structured porous composites which present various special properties. In this work two CNs were used as adsorbent materials for the removal of Cd(II) ions from aqueous solutions. By the reaction of CoSO₄·7H₂O and NiSO₄·7H₂O with N,N-bis(phosphonomethyl)glycine (Gly) in hydrothermal conditions two CNs—Co–Gly and Ni–Gly— were synthesized, respectively. Cadmium adsorption onto the studied CNs was conducted in batch mode, and the effect of pH, initial concentration, contact time, temperature and sorbent weight on the sorption process were investigated. Parametric Method 3 (PM3)semi-empirical analyses of the CNs’ structural properties were performed in order to predict the adsorption properties. For this reason, two octahedral models were calculated and computational predictions were compared with the experimental results. Both computational and experimental adsorption studies found that Ni–Gly presents higher affinity for cadmium ions. Moreover, the adsorbent materials can be readily regenerated and recycled without significant loss of cadmium uptake capacity.

Herbicide resistance poses a major challenge in modern weed management, especially under the pressure of intensive herbicide use and climate-induced stressors. Ambrosia artemisiifolia (common ragweed) is a highly invasive species often controlled by herbicides targeting acetohydroxyacid synthase (AHAS), an enzyme essential for branched-chain amino acid synthesis. Genomic analyses have identified the Trp574Leu mutation as the main driver of resistance to AHAS-inhibiting herbicides. In this study, we employed a suite of in silico techniques, including homology modeling, molecular docking, dynamics simulations, and pharmacophore modeling, to investigate the structural and functional impact of the Trp574Leu mutation in both wild-type and mutant AHAS variants. Key residues in herbicide binding were characterized using molecular dynamics, revealing that the Trp558Leu mutation alters the binding interface by selectively disrupting key wild-type-specific interactions while promoting alternative contacts in the mutant system. Interactions mediated by Ala637, which substantially contribute to the WT binding mode, are markedly reduced in the mutant, whereas contacts involving Arg361 are significantly stabilized. Pharmacophore models were developed for both enzyme variants, with the wild-type model (A1A3A5N12) showing predictive performance (ROC = 0.89, AUAC = 0.88, EF1 % = 7.65) based on cloransulam-methyl binding. A consensus pharmacophore integrating features from both models was constructed to support the rational design of novel herbicides. These results offer molecular-level insights into AHAS-mediated resistance and tools that may aid the rational design of new herbicides capable of overcoming the Trp574Leu resistance mechanism.