Detalhe da pesquisa
1.
Concerted hydrolysis mechanism of HIV-1 natural substrate against subtypes B and C-SA PR: insight through molecular dynamics and hybrid QM/MM studies.
Phys Chem Chem Phys
; 22(4): 2530-2539, 2020 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31942584
2.
The Driving Force for the Acylation of ß-Lactam Antibiotics by L,D-Transpeptidase 2: Quantum Mechanics/Molecular Mechanics (QM/MM) Study.
Chemphyschem
; 20(9): 1126-1134, 2019 05 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-30969480
3.
Molecular insight on the non-covalent interactions between carbapenems and L,D-transpeptidase 2 from Mycobacterium tuberculosis: ONIOM study.
J Comput Aided Mol Des
; 32(6): 687-701, 2018 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-29845435
4.
An insight to the molecular interactions of the FDA approved HIV PR drugs against L38L↑N↑L PR mutant.
J Comput Aided Mol Des
; 32(3): 459-471, 2018 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-29397520
5.
Application of quantitative structure-property relationship analysis to estimate the vapor pressure of pesticides.
Ecotoxicol Environ Saf
; 128: 52-60, 2016 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-26890190
6.
Pentacycloundecane lactam vs lactone norstatine type protease HIV inhibitors: binding energy calculations and DFT study.
J Biomed Sci
; 22: 15, 2015 Feb 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-25889635
7.
The effect of N-methylation of amino acids (Ac-X-OMe) on solubility and conformation: a DFT study.
Org Biomol Chem
; 13(39): 9993-10006, 2015 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-26289381
8.
QSAR analysis on tacrine-related acetylcholinesterase inhibitors.
J Biomed Sci
; 21: 84, 2014 Sep 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-25239202
9.
Proline N-oxides: modulators of the 3D conformation of linear peptides through "NO-turns".
Org Biomol Chem
; 12(25): 4479-90, 2014 Jul 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-24849849
10.
Synthesis, 2D-NMR and molecular modelling studies of pentacycloundecane lactam-peptides and peptoids as potential HIV-1 wild type C-SA protease inhibitors.
J Enzyme Inhib Med Chem
; 28(1): 78-88, 2013 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-22339087
11.
Exploring the concerted mechanistic pathway for HIV-1 PR-substrate revealed by umbrella sampling simulation.
J Biomol Struct Dyn
; 40(4): 1736-1747, 2022 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-33073714
12.
Mechanistic insight on the inhibition of D, D-carboxypeptidase from Mycobacterium tuberculosis by ß-lactam antibiotics: an ONIOM acylation study.
J Biomol Struct Dyn
; 40(17): 7645-7655, 2022 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-33719919
13.
Pentacycloundecane-based inhibitors of wild-type C-South African HIV-protease.
Bioorg Med Chem Lett
; 21(8): 2274-7, 2011 Apr 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-21429747
14.
Integrated approach to structure-based enzymatic drug design: molecular modeling, spectroscopy, and experimental bioactivity.
Chem Rev
; 114(1): 493-537, 2014 Jan 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-24024775
15.
From Recognition to Reaction Mechanism: An Overview on the Interactions between HIV-1 Protease and its Natural Targets.
Curr Med Chem
; 27(15): 2514-2549, 2020.
Artigo
em Inglês
| MEDLINE | ID: mdl-30421668
16.
Structure and Function of L,D- and D,D-Transpeptidase Family Enzymes from Mycobacterium tuberculosis.
Curr Med Chem
; 27(19): 3250-3267, 2020.
Artigo
em Inglês
| MEDLINE | ID: mdl-30501595
17.
Estrogenic Active Stilbene Derivatives as Anti-Cancer Agents: A DFT and QSAR Study.
IEEE/ACM Trans Comput Biol Bioinform
; 16(2): 560-568, 2019.
Artigo
em Inglês
| MEDLINE | ID: mdl-29990200
18.
Theoretical Model for HIV-1 PR That Accounts for Substrate Recognition and Preferential Cleavage of Natural Substrates.
J Phys Chem B
; 123(30): 6389-6400, 2019 08 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-31283878
19.
Identification of potent L,D-transpeptidase 5 inhibitors for Mycobacterium tuberculosis as potential anti-TB leads: virtual screening and molecular dynamics simulations.
J Mol Model
; 25(11): 328, 2019 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31656981
20.
Inhibition mechanism of L,D-transpeptidase 5 in presence of the ß-lactams using ONIOM method.
J Mol Graph Model
; 87: 204-210, 2019 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-30554066