Evento IV Seminario Internacional de Sanidad Agropecuaria starts on 8 de mayo de 2023, 8:00:00 -0400
PLATAFORMA INTEGRADA DE ACOPLAMIENTO MOLECULAR: TRES CASOS DE ESTUDIO Y SOLUCIONES A PARTIR DEL DISEÑO RACIONAL DE FÁRMACOS
8/5/23 8:00 - 8/5/23 9:30 (-0400) (1 hora 30 minutos)

PLATAFORMA INTEGRADA DE ACOPLAMIENTO MOLECULAR: TRES CASOS DE ESTUDIO Y SOLUCIONES A PARTIR DEL DISEÑO RACIONAL DE FÁRMACOS
Dany Naranjo Feliciano Researcher  at Centro Nacional de Sanidad Agropecuaria danynaranjofeliciano@gmail.com



The computer-aided drug design uses computational chemistry to discover, enhance or study drugs related to biologically active molecules. The PubChem-BioAssay database has the distinctive asset of tracking down compounds from experimental trials with a therapeutic target. Here we developed a molecular docking integrated and distributed platform (MODIP, Molecular Docking Integrated Platform) based on UNIX like operating systems / Apache / MySQL / Ruby / RoR / Bootstrap / Autodock Vina and NCBI Entrez Utilities and PUG SOAP web services. MODIP is able to screen in parallel chemotherapeutic receptors and its off-targets related proteins. This platform downloads the bioactive compounds to a local database, allowing users to manage results through a friendly and intuitive interface. You can configure data downloads related to a specific target and incorporate them into virtual screening results previously obtained. It also provides the ability to monitor the process through email notifications or snapshots. The relevant study cases are Fasciola hepatica cathepsins –new inhibitors prediction-, cyathostomes beta tubulin –benzimidazole resistance- and mammalian lung phospholipase A2IIA –animal model choice-. All results were in the range, according to the allowable energy criterion in Kcal/mol. The whole code for the platform is available at two public github repositories https://github.com/r-calero/modip or https://github.com/LMDM/modip. The system is a useful tool for the present and future trials for finding new prophylactic or therapeutic drugs, targeting the veterinarian branches.
3CE (Parque Científico Tecnológico de La Habana S.A.) Oro
Mipyme Lácteos Rojas SURL (Producción de Alimentos (productos Lácteos)) Oro
Mipyme AlaSoluciones (Fabricación de equipos de medición, prueba, navegación y control) Plata
Sociedad Mercantil Empresa de Ciencia y Tecnología de Interfaz del Complejo Científico Docente Productivo de Mayabeque Bronce
Programa Sectorial de Sanidad Animal y Vegetal
Organización Panamericana de la Salud