Igor V. Svitanko

The review aims to present a classification and applicability analysis of methods for preliminary molecular modelling for targeted organic, catalytic and biocatalytic synthesis. The following three main approaches are considered as a primary classification of the methods: modelling of the target – ligand coordination without structural information on both the target and the resulting complex; calculations based on experimentally obtained structural information about the target; and dynamic simulation of the target – ligand complex and the reaction mechanism with calculation of the free energy of the reaction. The review is meant for synthetic chemists to be used as a guide for building an algorithm for preliminary modelling and synthesis of structures with specified properties. The bibliography includes 353 references.

Currently, metal–organic frame works (MOFs) as novel hybrid nanoporous materials are a top research interest, including endeavors in heterogeneous catalysis. MOF materials are promising heterogeneous catalytic systems due to their unique characteristics, such as a highly ordered structure, a record high surface area and a compositional diversity, which can be precisely tailored. Very recently, these metal-organic matrices have been proven as promising catalysts for biomass conversion into value-added products. The relevant publications show that the structure of MOFs can contribute essentially to the advanced catalytic performance in processes of biomass refining. This review aims at the consideration of the different ways for the rational design of MOF catalysts for biomass processing. The particular characteristics and peculiarities of the behavior of different MOF based catalytic systems including hybrid nanomaterials and composites will be also discussed by illustrating their outstanding performance with appropriate examples relevant to biomass catalytic processing.

Molecular modeling and subsequent synthesis of novel Syk-kinase inhibitors, 7H-pyrrolo[2,3-d]pyrimidine and 1,3,5-triazine derivatives, have been carried out. The best of the obtained compounds demonstrated to inhibit Syk-kinase activity at IC₅₀ = 230±10 nM