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CONSTRUCAO, OTIMIZACAO E ANCORAGEM MOLECULAR DE SUBSTANCIAS BIOATIVAS EM BIOMACROMOLECULAS: UM TUTORIAL PRATICO
(Soc Brasileira Quimica, 2021-09-15)
CONSTRUCTION, OPTIMIZATION AND MOLECULAR DOCKING OF BIOACTIVE SUBSTANCES IN BIOMACROMOLECULES: A PRACTICAL TUTORIAL. In the last two decades, increasing advances in molecular biology and instrumental analysis for solving ...
Comparative molecular docking analysis among six scFv monoclonal antibodies against hepatitis B virus surface antigen
(Fiocruz/Instituto de Tecnologia em Imunobiológicos, 2018)
Synthesis and Spectroscopic Analysis of Piperine- and Piperlongumine-Inspired Natural Product Scaffolds and Their Molecular Docking with IL-1 beta and NF-kappa B Proteins
(Mdpi, 2020-06-01)
Inspired by the remarkable bioactivities exhibited by the natural products, piperine and piperlongumine, we synthesised eight natural product-inspired analogues to further investigate their structures. For the first time, ...
Comparação metodológica de abordagens in silico no estudo de moléculas antiofídicas através de sua ação em toxinas isoladas de venenos de serpentes
(Universidade Federal de PernambucoUFPEBrasilPrograma de Pos Graduacao em Inovacao Terapeutica, 2017)
Theoretical investigation of the molecular structure and molecular docking of etoricoxib
(Soc Chilena Química, 2020)
In this work, a computational chemical study of Etoricoxib was carried out at the X/6311G(d,p) (where X=B3LYP, M06 and omega B97XD) level of theory, at the gas, aqueous and ethanol phases. Through the chemical reactivity ...
Quantum chemical studies, vibrational analysis, molecular dynamics and docking calculations of some ent-kaurane diterpenes from Annona vepretorum: a theoretical approach to promising anti-tumor molecules
(2020-06-01)
Diterpenes are a class of secondary metabolites that attract much attention due to the numerous biological activities presented, such as antimicrobial, antiviral, hypoglycemic, larvicidal, and antitumor. In the present ...
Formação de complexos entre compostos híbridos pirrolbenzodiazepinas-cumarinas com DNA por estudos de docking molecular
(Universidade Federal de São CarlosBRUFSCarPrograma de Pós-Graduação em Biotecnologia - PPGBiotec, 2011-03-24)
Compounds of the pirrolbenzodiazepine (PBD) family are known for their promising antitumor activity. Among these, the hybrids, those that have a portion PDB a chain spacer and another functional group, such as the coumarins ...