MOLECULAR SCIENCES AND APPLICATIONS
Print ISSN: 2944-9138, E-ISSN: 2732-9992 An Open Access International Journal of Molecular Sciences and Applications
Volume 4, 2024
Integrating Mathematical and Computational Biochemistry with an Exploration of the Toxicological and Physical Dimensions of Novichok Agents: A QSAR and Molecular Dynamics Investigation
Authors: , , ,
Abstract: In recent decades, and particularly over the last few years, nerve agents have emerged as an ongoing threat yet to be neutralized. Specifically, Novichok, also known as A-class nerve agents, poses a significant risk to civilization due to the potential for terrorism and asymmetric threats. In the present study, we present results on toxicological properties, including calculated lipophilicity through QSAR analysis, as well as an array of physical and dynamic properties estimated via Molecular Dynamics Simulations.