In Silico Strategies in Tuberculosis Drug Discovery

SJY Macalino, JB Billones, VG Organo, MCO Carrillo - Molecules, 2020 - mdpi.com
Tuberculosis (TB) remains a serious threat to global public health, responsible for an
estimated 1.5 million mortalities in 2018. While there are available therapeutics for this …

Computational databases, pathway and cheminformatics tools for tuberculosis drug discovery

S Ekins, JS Freundlich, I Choi, M Sarker, C Talcott - Trends in microbiology, 2011 - cell.com
We are witnessing the growing menace of both increasing cases of drug-sensitive and drug-
resistant Mycobacterium tuberculosis strains and the challenge to produce the first new …

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

J Phelan, F Coll, R McNerney, DB Ascher, DEV Pires… - BMC medicine, 2016 - Springer
Background Combating the spread of drug resistant tuberculosis is a global health priority.
Whole genome association studies are being applied to identify genetic determinants of …

Molecular dynamics simulations of protein targets identified in Mycobacterium tuberculosis

W F. de Azevedo - Current medicinal chemistry, 2011 - benthamdirect.com
Application of molecular dynamics simulation technique has become a conventional
computational methodology to calculate significant processes at the molecular level. This …

Alzheimer's disease drug development based on Computer-Aided Drug Design

H Zeng, X Wu - European Journal of Medicinal Chemistry, 2016 - Elsevier
Alzheimer's disease (AD) is a common neurodegenerative disorder characterized by the
excessive deposition of amyloids in the brain. The pathological features mainly include the …

Isoniazid: the magic molecule

V Judge, B Narasimhan, M Ahuja - Medicinal chemistry research, 2012 - Springer
The resurgence of tuberculosis and emergence of multidrug resistant isolates has focused
attention on the need for an improved understanding of molecular aspects of the disease …

Investigating the structural basis of arylamides to improve potency against M. tuberculosis strain through molecular dynamics simulations

A Punkvang, P Saparpakorn, S Hannongbua… - European journal of …, 2010 - Elsevier
Arylamides have been identified as direct InhA inhibitors which overcome the drug-
resistance problem of isoniazid, the first-line drug for tuberculosis treatment. However …

Mycobacterial Targets for Thiourea Derivatives: Opportunities for Virtual Screening in Tuberculosis Drug Discovery

V de Melo Milani, ML Silva, PG Camargo… - Current Medicinal …, 2024 - benthamdirect.com
Tuberculosis (TB) remains a primary global health concern, necessitating the discovery and
development of new anti-TB drugs, mainly to combat drug-resistant strains. In this context …

Cucurbituril-resisted acylation of the anti-tuberculosis drug isoniazid via a supramolecular strategy

H Cong, CR Li, SF Xue, Z Tao, QJ Zhu… - Organic & biomolecular …, 2011 - pubs.rsc.org
A chemical investigation reveals that the resistance to acylation of an anti-tuberculosis drug,
isoniazid is a consequent result of the inclusion or exclusion of cucurbit [n] urils (n= 6 or 7) …

Current pharmaceutical design of antituberculosis drugs: future perspectives

A Speck-Planche, M Tulius Scotti… - Current …, 2010 - ingentaconnect.com
The increasing resistance of Mycobacterium tuberculosis to the existing drugs has alarmed
the worldwide scientific community. In an attempt to overcome this problem computer-aided …