Abstract
Tuberculosis (TB) is an ancient disease caused by Mycobacterium tuberculosis (MTB), which remains a major cause for morbidity and mortality in several developing countries. Most drug-resistant MTB clinical strains are resistant to isoniazid (INH), a first-line anti-TB drug. Mutation in KatG, a catalase-peroxidase, of MTB is reported to be a major cause of INH resistance. Normally upon activation by KatG, INH is converted to an active intermediate which has antimycobacterial action in MTB. This INH intermediate in the presence of NADH forms INH-NAD adduct which inhibits inhA (2-trans-enoyl-acyl carrier protein reductase) of MTB, thus blocking the synthesis of mycolic acid, a major lipid of the mycobacterial cell wall. In this docking study, the high binding affinity of INH-NAD adduct towards InhA was observed in comparison with INH alone. In this study, two resistant mutants of KatG (S315T and S315N) were modeled using Modeller9v10 and docking analysis with INH was performed using AutoDock4.2 and the docking results of these mutants were compared with the wild type KatG. Docking results revealed the formation of a single hydrogen (H) bond between the secondary amine nitrogen (-NH) of INH with Thr or Asn residues in place of Seri...Continue Reading
References
Mar 1, 1985·Antimicrobial Agents and Chemotherapy·H A ShoebA J Merola
Jan 18, 1995·JAMA : the Journal of the American Medical Association·M C RaviglioneA Kochi
Jan 1, 1997·Free Radical Biology & Medicine·L MathiesenR B Sund
Jul 1, 1997·Antimicrobial Agents and Chemotherapy·W H HaasH J Bremer
Jan 24, 1998·Science·D A RozwarskiJ C Sacchettini
May 21, 1999·The Journal of Biological Chemistry·D A RozwarskiJ C Sacchettini
Jan 25, 2000·Tubercle and Lung Disease : the Official Journal of the International Union Against Tuberculosis and Lung Disease·S Ramaswamy, J M Musser
Mar 9, 2000·Microbiology·H MarrakchiA Quémard
May 31, 2002·Acta Crystallographica. Section D, Biological Crystallography·Helen M BermanChristine Zardecki
Jun 19, 2002·Antimicrobial Agents and Chemotherapy·Michel NguyenBernard Meunier
Feb 22, 2003·Archiv der Pharmazie·Thomas SciorStefan Laufer
Apr 30, 2003·Protein Science : a Publication of the Protein Society·Björn Wallner, Arne Elofsson
Sep 11, 1953·Science·G MIDDLEBROOK, M L COHN
Nov 19, 2003·Proceedings of the National Academy of Sciences of the United States of America·Richa RawatPeter J Tonge
Jul 24, 2004·Acta Crystallographica. Section D, Biological Crystallography·Alexander W Schüttelkopf, Daan M F van Aalten
Jul 27, 2004·Antimicrobial Agents and Chemotherapy·Graham S TimminsVojo Deretic
May 23, 2007·Nucleic Acids Research·Markus Wiederstein, Manfred J Sippl
Jun 8, 2007·Emerging Infectious Diseases·N Sarita ShahJ Peter Cegielski
Dec 7, 2007·The Journal of Biological Chemistry·Clive MetcalfePeter C E Moody
Jun 11, 2008·Methods in Molecular Biology·Narayanan EswarAndrej Sali
Feb 13, 2009·PLoS Medicine·Andreas SandgrenMegan B Murray
Apr 7, 2009·Lancet·Hans L Rieder
Apr 29, 2009·Journal of Computational Chemistry·Garrett M MorrisArthur J Olson
Jun 6, 2009·Nucleic Acids Research·Yanli WangStephen H Bryant
May 12, 2011·The Journal of Antimicrobial Chemotherapy·Pedro Eduardo Almeida Almeida Da Silva, Juan Carlos Palomino
Citations
Mar 12, 2016·International Journal of Mycobacteriology·Lingaraja JenaBhaskar C Harinath
Mar 12, 2016·International Journal of Mycobacteriology·Lingaraja Jena, Bhaskar C Harinath
Oct 17, 2016·Journal of Affective Disorders·Danielle MacedoDavid Freitas de Lucena
Dec 1, 2017·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Tomáš GoněcAidan Coffey
Aug 20, 2016·Chemical Biology & Drug Design·Iti SaraavSadhna Sharma
Aug 23, 2018·Journal of Biomolecular Structure & Dynamics·Manaswini JagadebAvinash Sonawane
Feb 27, 2019·Psychopharmacology·Sofia CussottoJohn F Cryan
Jul 13, 2019·Physical Chemistry Chemical Physics : PCCP·Yves Ira A Reyes, Francisco C Franco
Feb 2, 2019·Current Computer-aided Drug Design·Rahul Balasaheb Aher, Kunal Roy
Sep 7, 2019·Nature Communications·Álvaro Chiner-OmsIñaki Comas
May 1, 2017·Archives of Pharmacal Research·Shahzaib AhamadMd Imtaiyaz Hassan
Jun 22, 2018·Frontiers in Microbiology·Natasha L MaiaMaria A S Moreira
Dec 14, 2018·Journal of Clinical Medicine·Karolina Skonieczna-ŻydeckaIgor Łoniewski
May 16, 2020·Communications Biology·Vincent O BaronKishan Dholakia
Jul 19, 2018·Journal of Pathogens·Rahul PalZeeshan Fatima
Oct 21, 2019·Computational Biology and Chemistry·Chaitanya Sadashiv JangamMd Ataul Islam
Nov 13, 2020·International Journal of Infectious Diseases : IJID : Official Publication of the International Society for Infectious Diseases·Saba KabirAbdul Rehman
Nov 5, 2020·MBio·Giuseppe Buda De CesareMichael C Lorenz
May 12, 2019·Tuberculosis·Emily R ErwinRosemarie C Rosell
Aug 16, 2021·Bioorganic Chemistry·Mayuri S PrasadRupesh V Chikhale
Oct 14, 2021·World Journal of Microbiology & Biotechnology·Ei Phoo ThweArunnee Sangka
Dec 22, 2021·Zhurnal nevrologii i psikhiatrii imeni S.S. Korsakova·A B Katasonov