Deciphering Isoniazid Drug Resistance Mechanisms on Dimeric Mycobacterium tuberculosis KatG via Post-molecular Dynamics Analyses Including Combined Dynamic Residue Network Metrics

Using cryo-EM to understand antimycobacterial resistance in the catalase-peroxidase (KatG) from Mycobacterium tuberculosis

(2021) Asma Munir et al.   STRUCTURE

Exploring dynamics and network analysis of spike glycoprotein of SARS-COV-2

(2021) Mahdi Ghorbani et al.   BIOPHYSICAL JOURNAL

Identification of mutation resistance coldspots for targeting the SARS‐CoV2 main protease

(2021) Navaneethakrishnan Krishnamoorthy et al.   IUBMB LIFE

Understanding the Pyrimethamine Drug Resistance Mechanism via Combined Molecular Dynamics and Dynamic Residue Network Analysis

(2020) Arnold Amusengeri et al.   MOLECULES

Prevalence and genetic profiles of isoniazid resistance in tuberculosis patients: A multicountry analysis of cross-sectional data

(2020) Anna S. Dean et al.   PLOS MEDICINE

Identification of Selective Novel Hits against Plasmodium falciparum Prolyl tRNA Synthetase Active Site and a Predicted Allosteric Site Using in silico Approaches

(2020) Dorothy Wavinya Nyamai et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Survey of drug resistance associated gene mutations in Mycobacterium tuberculosis, ESKAPE and other bacterial species

(2020) Abhirupa Ghosh et al.   Scientific Reports

Impact of Early Pandemic Stage Mutations on Molecular Dynamics of SARS-CoV-2 Mpro

(2020) Olivier Sheik Amamuddy et al.   Journal of Chemical Information and Modeling

A Systematic Review of Mutations Associated with Isoniazid Resistance Points to Continuing Evolution and Subsequent Evasion of Molecular Detection, and Potential for Emergence of Multidrug Resistance in Clinical Strains of Mycobacterium tuberculosis

(2020) Siavash J. Valafar   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

In Silico Analysis of S315T and S315R Mutations of Multidrug-resistant Mycobacterium tuberculosis Clinical Isolates from Karachi, Pakistan

(2020) Muhammad Mumtaz Khan et al.   Jundishapur Journal of Microbiology

Interface residues of transient protein-protein complexes have extensive intra-protein interactions apart from inter-protein interactions

(2019) Srinivasan Jayashree et al.   Biology Direct

Modulation of Human Hsp90α Conformational Dynamics by Allosteric Ligand Interaction at the C-Terminal Domain

(2019) David L. Penkler et al.   Scientific Reports

Deciphering drug resistance in Mycobacterium tuberculosis using whole-genome sequencing: progress, promise, and challenges

(2019) Keira A. Cohen et al.   Genome Medicine

Prevalence of isoniazid resistance-conferring mutations associated with multidrug-resistant tuberculosis in Free State Province, South Africa

(2019) L Pitso et al.   SAMJ SOUTH AFRICAN MEDICAL JOURNAL

Differential sensitivity of mycobacteria to isoniazid is related to differences in KatG-mediated enzymatic activation of the drug.

(2019) Tali H. Reingewertz et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Mechanism of Action of Non-Synonymous Single Nucleotide Variations Associated with α-Carbonic Anhydrase II Deficiency

(2019) Taremekedzwa Allan Sanyanga et al.   MOLECULES

Whole genome sequencing of drug resistant Mycobacterium tuberculosis isolates from a high burden tuberculosis region of North West Pakistan

(2019) Abdul Jabbar et al.   Scientific Reports

Evolution of drug resistance in Mycobacterium tuberculosis: a review on the molecular determinants of resistance and implications for personalized care

(2018) Navisha Dookie et al.   JOURNAL OF ANTIMICROBIAL CHEMOTHERAPY

Allosteric Modulation of Human Hsp90α Conformational Dynamics

(2018) David L. Penkler et al.   Journal of Chemical Information and Modeling

Modeling the structural origins of drug resistance to isoniazid via key mutations in Mycobacterium tuberculosis catalase-peroxidase, KatG

(2018) Matthew W. Marney et al.   TUBERCULOSIS

Isoniazid resistance levels of Mycobacterium tuberculosis can largely be predicted by high-confidence resistance-conferring mutations

(2018) Pauline Lempens et al.   Scientific Reports

Understanding molecular consequences of putative drug resistant mutations in Mycobacterium tuberculosis

(2018) Stephanie Portelli et al.   Scientific Reports

Isoniazid derivatives and their anti-tubercular activity

(2017) Yuan-Qiang Hu et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Interacting motif networks located in hotspots associated with RNA release are conserved in Enterovirus capsids

(2017) Caroline Ross et al.   FEBS LETTERS

Molecular investigation of active binding site of isoniazid (INH) and insight into resistance mechanism of S315T-MtKatG in Mycobacterium tuberculosis

(2017) Gaurava Srivastava et al.   TUBERCULOSIS

Analysis of interactions of clinical mutants of catalase-peroxidase (KatG) responsible for isoniazid resistance in Mycobacterium tuberculosis with derivatives of isoniazid

(2017) Ameeruddin Nusrath Unissa et al.   Journal of Global Antimicrobial Resistance

Mycobacterium tuberculosis whole genome sequencing and protein structure modelling provides insights into anti-tuberculosis drug resistance

(2016) Jody Phelan et al.   BMC Medicine

Whole genome sequencing to complement tuberculosis drug resistance surveys in Uganda

(2016) Willy Ssengooba et al.   INFECTION GENETICS AND EVOLUTION

MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories

(2015) Robert T. McGibbon et al.   BIOPHYSICAL JOURNAL

PLIP: fully automated protein–ligand interaction profiler

(2015) Sebastian Salentin et al.   NUCLEIC ACIDS RESEARCH

Novel katG mutations causing isoniazid resistance in clinical M. tuberculosis isolates

(2015) Jessica N Torres et al.   Emerging Microbes & Infections

Genome-wide Mycobacterium tuberculosis variation (GMTV) database: a new tool for integrating sequence variations and epidemiology

(2014) Ekaterina N Chernyaeva et al.   BMC GENOMICS

The crystal structure of isoniazid-bound KatG catalase-peroxidase fromSynechococcus elongatusPCC7942

(2014) Saori Kamachi et al.   FEBS Journal

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Access channel residues Ser315 and Asp137 in Mycobacterium tuberculosis catalase-peroxidase (KatG) control peroxidatic activation of the pro-drug isoniazid

(2013) Xiangbo Zhao et al.   CHEMICAL COMMUNICATIONS

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

(2013) Daniel R. Roe et al.   Journal of Chemical Theory and Computation

Refinement of the application of the GROMOS 54A7 force field to β-peptides

(2013) Zhixiong Lin et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Drug-resistant tuberculosis: time for visionary political leadership

(2013) Ibrahim Abubakar et al.   LANCET INFECTIOUS DISEASES

Roles of residues in the interface of transient protein-protein complexes before complexation

(2012) Lakshmipuram S. Swapna et al.   Scientific Reports

The NumPy Array: A Structure for Efficient Numerical Computation

(2011) Stéfan van der Walt et al.   COMPUTING IN SCIENCE & ENGINEERING

Molecular Characteristics of Rifampin- and Isoniazid-Resistant Mycobacterium tuberculosis Strains Isolated in Vietnam

(2011) N. N. Minh et al.   JOURNAL OF CLINICAL MICROBIOLOGY

Probing the two-domain structure of homodimeric prokaryotic and eukaryotic catalase–peroxidases

(2010) Srijib Banerjee et al.   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

Tuberculosis Drug Resistance Mutation Database

(2009) Andreas Sandgren et al.   PLOS MEDICINE