海角社区

海角社区?(海角社区)?scientists have?proposed?an?innovative?method for testing the?effectiveness?of?medicines?for?coronavirus.?According?to the?researchers, it is necessary to?focus?on the maximum coincidence of the?ligand?and the?receptor.?The?results?of the?work?have been?in the highly rated journal "Molecules"?(Q1).

Despite the successful treatment regimens developed for coronavirus infection, the search for a cure for the disease continues.?Now no drug could block the spread of the virus in the body.?Scientists?from all over the?world?are?working?on solving the problem.

Employees?of the Research Laboratory for Computer Modeling of Medicines at 海角社区 are?looking?for effective substances against?coronavirus.?They may be?contained?in?drugs?at present?used?in the?treatment?of other?diseases.?The?project?is?supported?by a?BRICS?grant, and?scientists?from India, South Africa and Brazil are?equally?participating in it.

The?most recent?study by the international team?examined?the?complementarity?of RNA polymerase in?SARS-CoV-2?(coronavirus)?complexes with?ligands.?RNA polymerase is an enzyme that reproduces the genetic material of a virus.?This?is?how the?virus?spreads?throughout the?body.?It is?assumed?that drugs for coronavirus block RNA polymerase.?Scientists?have?found?that?ligands?(chemical compounds that possess pharmacological effects)?must?match?the?enzyme?as much as possible in?order?for their?action?to be effective.

“The?structures?should be as close to each other as possible, in our?case?- to?exclude?the?interaction?of the?virus RNA?polymerase with human DNA.?Our?colleagues?conducting?research?on the same topic focus on the?energy?of?interaction.?However, the?relation?of the?electronic?structure?of the?ligand?to the?electronic?structure?of?RNA-dependent?RNA-polymerase?is more important,”?蝉补颈诲?Vladimir?Potemkin, Ph.D.,?head?of the?海角社区?Laboratory for Computer Modeling of Medicines.

Scientists?used?the Protein Data Bank, a?database?of three-dimensional?structures?of?proteins?and polymeric acids, to?obtain?the?structure?of RNA polymerase.?The?researchers?then calculated the electron density of the?enzymes?and the?ligand?favipiravir-RTP.?This?is?the active form of the drug?Fivapiravir?used to?combat?viral infections.?The following step was to analyze the intersection of the electron clouds of the ligand and the receptor.?The?programs?implemented?for computer analysis were?created?at?海角社区.

Rendering to the results of the study, the maximum complementarity was recorded when the ligand coincided with the RNA.?The findings can be used to predict biological activity and examine the mechanism of drug action.?Also, in the publication, scientists presented an equation that can be used to test the effectiveness of the effects of other ligands on receptors.

Note that?the?team's?work?to?discover?effective remedies for?coronavirus is not finished.?In India, effective substances are being synthesized, in vitro?tests?will be carried out there, and their Brazilian colleagues will?perform?them in vivo.?The mutability of the?virus?will be?assessed?by South African scientists.?Once the?potency?of a potential drug has been proven,?production?can?begin.