UDK: 615.015.11:577.322:615.015.42/.44::[616.379-008.64+616.894-0

THE CONSENSUS ESTIMATION IN SILICO OF ACUTE TOXICITY OF MULTI-TARGET RAGE INHIBITORS

P.M. Vassiliev1,2, A.A. Spasov1,2, A.N. Kochetkov1, D.A. Babkov1,2, R.A. Litvinov1,2

ФГБОУ ВО «Волгоградский государственный медицинский университет» Министерства здравоохранения Российской Федерации, 1кафедра фармакологии и биоинформатики; 2Научный центр инновационных лекарственных средств

Abstract

The virtual screening of RAGE inhibitory activity for 87 novel synthesized compounds of 10 structurally different chemical classes using neural network model on base of docking was carried out. According prediction, 26 potential active structures were found. By means of Microcosm ADMET system and online resources GUSAR, admetSAR, pkCSM and ProTox, the consensus estimation in silico of LD50 values for rats orally for 10 most prospective structures was performed and toxicity classes were determined. It was shown that all predicted compounds have been belonged to 4 toxicity class and are low toxic.

Keywords

multi-target RAGE inhibitors, consensus prediction, in silico, acute toxicity, toxicity class, diabetes mellitus, Alzheimer’s disease.

Contacts

Васильев Павел Михайлович – д. б. н., с. н. с., профессор кафедры фармакологии и биоинформатики, Волгоградский государственный медицинский университет, e-mail: pvassiliev@mail.ru.