Chemistry Reference
In-Depth Information
trajectory of the systems generated by the molecular dynamics simulations we
analyzed the root mean square-deviation of each system with respect to all atoms
as well as the trial energy as function of time. The absorption, distribution,
metabolism, excretion and toxicity properties as well as the parameters of the
Rule of Five were investigated. Comparisons were made with a crystallographic
ligand of RAR. Our novel proposed anti-cancer ligand indicates hydrophobic and
strong polar interactions with the receptor [10].
In 2006 we also published the topic Modern Biotechnology in Medicinal
Chemistry and Industry [11].
In 2006 we also reported a molecular dynamics, docking, density functional and
ADMET studies of HIV-1 reverse transcriptase inhibitors. Nucleoside analogs
constitute a family of biological molecules (ddI, d4T, ddC and 3TC) which play
an important role in the transcription process of the human immunodeficiency
virus. The normal nucleoside substrates used by reverse transcriptase (RT) to
synthetize DNA are mimicked by these nucleoside analogs that lacked a 3'-OH
group and consequently act as chain terminators when incorporated in the DNA
by RT. We performed molecular dynamics, density functional with correlation as
well as docking of inhibitors of HIV-1 reverse transcriptase RT. The objective
was to propose a novel potential HIV-1 RT inhibitor RTI, which introduces new
hydrogen bond interactions and has high docking scores. The molecular dynamics
studies, analysis of the ligand-receptor interactions in the active site as well as
ADMET properties suggests advantages for this potential RTI [12].
In 2007 we reported computer-aided molecular design of novel HMG-CoA
reductase inhibitors for the treatment of hyhpercholesterolemia [532]. Elevated
cholesterol levels are a primary risk factor for the development of coronary artery
disease. HMG-CoA reductase is an important molecular target of hypolipemic
drugs, known as statins, which are effective in the reduction of cholesterol serum
levels. We used density functional theory, flexible docking, molecular dynamics
as well as ADMET and synthetic accessibility analyses in order to propose novel
potential HMG-CoA reductase inhibitors. These are designed by bioiososeric
modification and are promising for the treatment of hypercholesterolemia [13].
