Docking screens for novel ligands conferring new biology: Miniperspective

JJ Irwin, BK Shoichet - Journal of medicinal chemistry, 2016 - ACS Publications
It is now plausible to dock libraries of 10 million molecules against targets over several days
or weeks. When the molecules screened are commercially available, they may be rapidly …

Recent advances of imidazole-containing derivatives as anti-tubercular agents

YL Fan, XH Jin, ZP Huang, HF Yu, ZG Zeng… - European journal of …, 2018 - Elsevier
Tuberculosis still remains one of the most common, communicable, and leading deadliest
diseases known to mankind throughout the world. Drug-resistance in Mycobacterium …

Revisiting the shikimate pathway and highlighting their enzyme inhibitors

AM Almeida, R Marchiosi, J Abrahão… - Phytochemistry …, 2024 - Springer
Absent in animals and with only seven enzymatic reactions toward the synthesis of
chorismate and aromatic amino acids, the shikimate pathway is a crucial target for …

Mycobacterium tuberculosis Shikimate Pathway Enzymes as Targets for the Rational Design of Anti-Tuberculosis Drugs

JES Nunes, MA Duque, TF de Freitas, L Galina… - Molecules, 2020 - mdpi.com
Roughly a third of the world's population is estimated to have latent Mycobacterium
tuberculosis infection, being at risk of developing active tuberculosis (TB) during their …

Drug Discovery for Mycobacterium tuberculosis Using Structure-Based Computer-Aided Drug Design Approach

MA Ejalonibu, SA Ogundare, AA Elrashedy… - International Journal of …, 2021 - mdpi.com
Developing new, more effective antibiotics against resistant Mycobacterium tuberculosis that
inhibit its essential proteins is an appealing strategy for combating the global tuberculosis …

Predictive Power of In Silico Approach to Evaluate Chemicals against M. tuberculosis: A Systematic Review

GO Timo, RSSV Reis, AF Melo, TVL Costa… - Pharmaceuticals, 2019 - mdpi.com
Mycobacterium tuberculosis (Mtb) is an endemic bacterium worldwide that causes
tuberculosis (TB) and involves long-term treatment that is not always effective. In this context …

Structure‐Based Virtual Screening of Benzaldehyde Thiosemicarbazone Derivatives against DNA Gyrase B of Mycobacterium tuberculosis

A Kistan, B Anna Benedict, S Vasanthan… - Evidence‐Based …, 2021 - Wiley Online Library
Emergence of antibiotic‐resistant Mycobacterium tuberculosis (M. tuberculosis) restricts the
availability of drugs for the treatment of tuberculosis, which leads to the increased morbidity …

Theoretical characterization of the shikimate 5-dehydrogenase reaction from Mycobacterium tuberculosis by hybrid QC/MM simulations and quantum chemical …

IB Grillo, JFR Bachega, LFSM Timmers… - Journal of Molecular …, 2020 - Springer
In this study, we have investigated the enzyme shikimate 5-dehydrogenase from the
causative agent of tuberculosis, Mycobacterium tuberculosis. We have employed a mixture …

Rational design of drug-like compounds targeting Mycobacterium marinum MelF protein

R Dharra, S Talwar, Y Singh, R Gupta, JD Cirillo… - PLoS …, 2017 - journals.plos.org
The mycobacterial mel2 locus (mycobacterial enhanced infection locus, Rv1936-1941) is
Mycobacterium marinum and M. tuberculosis specific, which can withstand reactive oxygen …

Advances and challenges in drug design against tuberculosis: application of in silico approaches

A Aleksandrov, H Myllykallio - Expert Opinion on Drug Discovery, 2019 - Taylor & Francis
Introduction: Tuberculosis (TB) caused by Mycobacterium tuberculosis (Mtb) remains the
deadliest infectious disease in the world with one-third of the world's population thought to …