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Journal of Current Toxicology and Venomics - Online First
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Ligand-based in silico Approach for Identifying Potent Antidotes Against Botulinum Neurotoxin Serotype A, B, E, and F
Authors: Surabhi Agnihotri, Vinita Kushwah and Ram Kumar DhakedAvailable online: 10 December 2024More LessIntroductionBotulinum neurotoxins are the most poisonous substances reported and listed in category ‘A’ of biowarfare agents. As serotype identification is a time-consuming process and there is no antidote commercially available, the development of inhibitors against serotypes causing human botulism would be beneficial. In the present study, a ligand-based in silico method was applied to identify the “hits” that could have the potential to act as countermeasures against human-intoxicating BoNTs.
MethodsFor this purpose, a computational approach using Molegro Virtual Docker and AutoDock tools was performed, where around thirty-five derivatives were designed and docked into the catalytic domain of BoNT/A, B, E, and F. The designed compounds were also studied for their ADME properties using an online web tool.
ResultsAnalysis of the molecular docking data of the complex by Molegro Virtual Docker revealed a high binding affinity between the target and designed ligands, with the MolDock score between -139.85 and -88.24 kcal/mol, whereas the AutoDock score ranged between -11.65 and -5.30 kcal/mol. Three SMNPIs, A11, A18, and A20, exhibited better binding affinities with the target proteins BoNT/A, /B, E, and /F and could be potential pan-active inhibitors. The ADME/T study showed that the designed ligands were less toxic and possessed drug-resemblance properties by considering the Lipinski, Ghose, Veber, and Egan rules, with a bioavailability score of 0.56.
ConclusionOur study provides insight into ‘hits’, which can lead to further progress in experimental studies and the development of new antidotes for botulism.
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A Comprehensive Examination of Common Poisoning and Snakebite Envenoming: Clinical Characteristics, Therapeutic Approaches, and Implications
Authors: Bhoomi Fadadu, Raj Arvadiya and Kiran DudhatAvailable online: 30 October 2024More LessHuman toxin poisoning from a variety of sources, including plants, animals, and chemical compounds, is a major concern for global health. Snake envenomation is a common and possibly fatal kind of poisoning among these. In addition to covering other well-known toxin exposures, this page offers a thorough study of human poisoning episodes with a special focus on snake envenomation. The study begins by outlining the geographic distribution of venomous snake species and their effects on various populations. It next discusses the occurrence of snakebite incidents worldwide. It explores the complex structure of snake venom and clarifies the many impacts of its constituent parts on human physiology.
The article investigates the corresponding clinical signs and medical care strategies by classifying venoms into hemotoxic, neurotoxic, and cytotoxic forms. The essay also looks into the socioeconomic effects of snakebite envenomation, highlighting how rural and low-income groups suffer disproportionately in areas with limited access to antivenom and medical care. It also emphasizes the efforts made by local programs and international health organizations to lessen the burden of morbidity and mortality associated with snakebite injuries. The article extends its focus beyond snake envenomation to include additional causes of human poisoning, such as plant toxins, chemical pollutants, and animal venoms. It provides prominent examples of poisoning occurrences produced by various compounds as well as an explanation of the mechanics of toxicity. The difficulties in diagnosing and treating such situations are also discussed, emphasizing the value of prompt and precise medical interventions.
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