Virtual InSilicoTox: platform for in silico toxicological screening in real-time and interface with virtual laboratory as an alternative method to animal using

• Grant number: 16/08322-5
• Support Opportunities: Research Grants - Innovative Research in Small Business - PIPE
• Duration: April 01, 2017 - March 31, 2019
• Field of knowledge: Health Sciences - Pharmacy - Toxicological Analysis
• Principal Investigator: Carlos Eduardo Matos dos Santos
• Grantee: Carlos Eduardo Matos dos Santos
• Host Company: Assessoria Líder em Toxicologia Ltda
• City: São Paulo
• Associated researchers: Tiago Franco de Oliveira
• Associated scholarship(s): 17/09763-8 - Virtual InSilicoTox: platform for in silico toxicological screening in realtime and interface with virtual laboratory as an alternative method to animal using, BP.PIPE

Abstract

Considering the noticeable need to assess the toxicity and ecotoxicity of a lot of chemicals (new molecules, pharmaceuticals, cosmetic ingredients, additives, agrochemicals, impurities etc.) and the current trend of rationalization of animal use worldwide, there have been several scientific advances, new policies and legislation about regulatory acceptance in the last decade and establishing the current scenario, including among alternative methods the computational models (in silico), which are already recommended in international laws and in Brazil. These models are considered cost-effective, since the potential for toxicity and ecotoxicity are obtained by software and without the need of synthesis (obtaining the physical form) of the substance and allow to rationalize animal testing and to test only molecules with higher chance of success. Justification: the incorporation of process of in silico screening by Brazilian industries is still limited by several factors: lack of highly specialized knowledge, complexity of computational modeling laboratory design, and divergence of specific focus areas of P&D that can result in technical and/or economic infeasibility. Because this process in computational environment and by modeling (in silico), the creation of a virtual platform accessible and in real time can provide that R&D areas of industries obtain toxicological and ecotoxicological assessments remotely and without the need for deployment of an own laboratory, requiring only the data entry of the molecules to be evaluated (data and chemical structure of molecules) and communication with the virtual lab. General objective: to enable a platform of Computational Toxicology to make accessible the toxicological screening in silico (toxicity assessments by chemical structure) and in real time. Specific objectives: 1. To plan and optimize a virtual lab able to work in real time with endpoints of toxicity, ecotoxicity and environmental fate; 2. To create an online platform (Virtual InSilicoTox) in which the P&D areas of industries to Interact safely and in real time with the virtual lab and get file screens toxicological evaluation of molecules; 3. To perform in silico screening studies with an initial set of customers of different strategic sectors. Methodology: will be held the planning and optimization of a virtual lab with resources and adequate structure for implementation of a real-time performance model. Will be purchased and installed software and toxicology in silico models of specific free use, developed and validated by international agencies. Once deployed, team training will be held on the use of models and POPs for issuing reports and process design. Set the model and scope of a Virtual Platform InSilicoTox, with development done by a specialized company. Expected results and impacts: it is expected that the process of in silico screening in remote mode by means of obtaining (specialized team, structured lab and interaction platform) will result in positive impacts for R&D sector of new substances in the country and in Latin America, including cost-effectiveness, rational use of animals and selecting sustainable molecules, attraction of new projects, and return on image in establish the first virtual laboratory of toxicology in real time. (AU)

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

MATOS DOS SANTOS, CARLOS E.; DE PAIVA, FERNANDA C. R.; DORTA, DANIEL JUNQUEIRA; DE OLIVEIRA, DANIELLE PALMA. A preliminary assessment of pregabalin lactam mutagenicity and remarks on ``An investigation of pregabalin lactamization process and effect of various pH on reaction: A computational insight ``. Journal of Molecular Structure, v. 1246, DEC 15 2021. (16/08322-5)