An Efficient Synthesis of Novel 4-Aryl-2-thioxo-3,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6(2H)-ones and Their Antibacterial Activity

Autor: Do Van Quy, Nguyen Van Hung, Nadezhda Stolpovskaya, Aleksey Kruzhilin, Svetlana S. Olshannikova, Marina Holyavka, Vladimir Sulimov, Khidmet Shikhaliev

Publikováno v: Molbank, Vol 2022, Iss 3, p M1417 (2022)

New substituted 4-aryl-8-methyl-2-thioxo-1,2,3,4-tetrahydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one 8a–b and ethyl 4-aryl-6-oxo-2-thioxo-1,3,4,6-tetrahydro-2H-pyrimido[1,2-a][1,3,5]triazine-7-carboxylate 8c–e were synthesized by the reaction of th

Externí odkaz: https://doaj.org/article/3adac5ee947c42ecaef2a87bc976f012

Novel Inhibitors of 2′-O-Methyltransferase of the SARS-CoV-2 Coronavirus

Autor: Alexey Sulimov, Danil Kutov, Ivan Ilin, Yibei Xiao, Sheng Jiang, Vladimir Sulimov

Publikováno v: Molecules, Vol 27, Iss 9, p 2721 (2022)

The COVID-19 pandemic is still affecting many people worldwide and causing a heavy burden to global health. To eliminate the disease, SARS-CoV-2, the virus responsible for the pandemic, can be targeted in several ways. One of them is to inhibit the 2

Externí odkaz: https://doaj.org/article/0af8e2be6b00484887f7ffc5ffb705c8

Quantum-Chemical Quasi-Docking for Molecular Dynamics Calculations

Autor: Alexey Sulimov, Danil Kutov, Ivan Ilin, Vladimir Sulimov

Publikováno v: Nanomaterials, Vol 12, Iss 2, p 274 (2022)

The quantum quasi-docking procedure is used to compare the docking accuracies of two quantum-chemical semiempirical methods, namely, PM6-D3H4X and PM7. Quantum quasi-docking is an approximation to quantum docking. In quantum docking, it is necessary

Externí odkaz: https://doaj.org/article/d8dc2de996ec41a7a59fd4ae25812635

Development of docking programs for Lomonosov supercomputer

Autor: Vladimir SULIMOV, Ivan Ilin, Danil KUTOV, Alexey SULIMOV

Publikováno v: Journal of the Turkish Chemical Society, Section A: Chemistry, Vol 7, Iss 1, Pp 259-276 (2020)
Volume: 7, Issue: 1 259-276
Journal of the Turkish Chemical Society Section A: Chemistry

The initial step of the rational drug design pipeline extremely needs an increase in effectiveness. This can be done using molecular modeling: docking and molecular dynamics. Docking programs are popular now due to their simple idea, quickness and ea

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f947f6f62bc45d1f9e9de503adb86648
https://doi.org/10.18596/jotcsa.634130

Experimentally Validated Novel Factor XIIa Inhibitors Identified by Docking and Quantum Chemical Post‐processing

Autor: Ivan Ilin, Nadezhda Podoplelova, Alexey Sulimov, Danil Kutov, Anna Tashchilova, Mikhail Panteleev, Khidmet Shikhaliev, Mikhail Krysin, Nadezhda Stolpovskaya, Andrey Potapov, Vladimir Sulimov

Publikováno v: Molecular Informatics. 42:2200205

Antithrombotic agents based on factor XIIa inhibitors can become a new class of drugs to manage conditions associated with thrombosis. Herein, we report identification of two novel classes of factor XIIa inhibitors. The first one is triazolopyrimidin

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4eb31cb5660dc149880b640e1d1f0ce9
https://doi.org/10.1002/minf.202200205