Molecular dynamics simulations of HIV-1 protease suggest different mechanisms contributing to drug resistance

F Wartha, AHC Horn, H Meiselbach… - Journal of Chemical …, 2005 - ACS Publications
A major problem in the antiretroviral treatment of HIV-infections with protease-inhibitors is
the emergence of resistance, resulting from the occurrence of distinct mutations within the …

Molecular dynamic and free energy studies of primary resistance mutations in HIV-1 protease− ritonavir complexes

O Aruksakunwong, P Wolschann… - Journal of chemical …, 2006 - ACS Publications
To understand the basis of drug resistance of the HIV-1 protease, molecular dynamic (MD)
and free energy calculations of the wild-type and three primary resistance mutants, V82F …

Insights into amprenavir resistance in E35D HIV-1 protease mutation from molecular dynamics and binding free-energy calculations

H Meiselbach, AHC Horn, T Harrer, H Sticht - Journal of Molecular …, 2007 - Springer
Drug resistance is a very important factor contributing to the failure of current HIV therapies.
The ability to understand the resistance mechanism of HIV-protease mutants may be useful …

Evaluating the potency of HIV‐1 protease drugs to combat resistance

T Hou, WA McLaughlin, W Wang - Proteins: Structure, Function …, 2008 - Wiley Online Library
HIV‐1 protease has been an important drug target for the antiretroviral treatment of HIV
infection. The efficacy of protease drugs is impaired by the rapid emergence of resistant …

Molecular dynamics and free energy studies on the wild-type and double mutant HIV-1 protease complexed with amprenavir and two amprenavir-related inhibitors …

T Hou, R Yu - Journal of medicinal chemistry, 2007 - ACS Publications
The V82F/I84V double mutation is considered as the key residue mutation of the HIV-1
protease drug resistance because it can significantly lower the binding affinity of protease …

Drug resistance mechanisms of three mutations V32I, I47V and V82I in HIV-1 protease toward inhibitors probed by molecular dynamics simulations and binding free …

J Chen - RSC advances, 2016 - pubs.rsc.org
Drug resistance of mutations in HIV-1 protease (PR) badly reduce the efficiency of the
current inhibitors in clinical treatments of AIDS. In this work, molecular dynamics (MD) …

Effects of the V82A and I54V mutations on the dynamics and ligand binding properties of HIV-1 protease

P Dirauf, H Meiselbach, H Sticht - Journal of molecular modeling, 2010 - Springer
A major problem in the antiretroviral treatment of HIV-infections with protease-inhibitors is
the emergence of resistance, resulting from the occurrence of distinct mutations within the …

HIV‐1 protease molecular dynamics of a wild‐type and of the V82F/I84V mutant: Possible contributions to drug resistance and a potential new target site for drugs

AL Perryman, JH Lin, JA McCammon - Protein Science, 2004 - Wiley Online Library
The protease from type 1 human immunodeficiency virus (HIV‐1) is a critical drug target
against which many therapeutically useful inhibitors have been developed; however, the set …

How mutations can resist drug binding yet keep HIV-1 protease functional

R Appadurai, S Senapati - Biochemistry, 2017 - ACS Publications
Human immunodeficiency virus-1 (HIV-1) protease is an important drug target for acquired
immune deficiency syndrome therapy. Nearly 10 small molecule drugs have been approved …

Resistant mechanism against nelfinavir of human immunodeficiency virus type 1 proteases

H Ode, M Ota, S Neya, M Hata, W Sugiura… - The Journal of …, 2005 - ACS Publications
Inhibitors against human immunodeficiency virus type-1 (HIV-1) proteases are finely
effective for anti-HIV-1 treatments. However, the therapeutic efficacy is reduced by the rapid …