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A Bilingual Computational Workflow for Identifying Potential PLK1 Inhibitors in American Sign Language and English

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Knowledge based identification of potent antitubercular compounds using structure based virtual screening and

Ashutosh Kumar¹, Vinita Chaturvedi, Shalini Bhatnagar

¹Molecular and Structural Biology Division and Drug Target Discovery and Development Division, Central Drug Research Institute, Lucknow 226001, India.

Journal of Chemical Information and Modeling

|December 10, 2008

Summary

New antitubercular agents targeting Mycobacterium tuberculosis thymidine monophosphate kinase (TMPKmt) were identified using virtual screening. These potent compounds show promising activity and are non-toxic, offering a new avenue for tuberculosis drug discovery.

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Area of Science:

Medicinal Chemistry
Drug Discovery
Computational Biology

Background:

Multidrug resistance in Mycobacterium tuberculosis necessitates novel antitubercular agents.
Thymidine monophosphate kinase (TMPKmt) is a validated target for tuberculosis chemotherapy.

Purpose of the Study:

To identify novel antitubercular compounds targeting TMPKmt using virtual screening.
To evaluate the in vitro activity and toxicity of identified compounds.

Main Methods:

Pharmacophore hypothesis generation based on substrate and known inhibitors.
Virtual screening of the Maybridge small molecule database.
Molecular docking and structure-based virtual screening with fingerprint weighting.

Main Results:

Eight compounds were screened for antitubercular activity against M. tuberculosis H37Rv.
Three compounds exhibited a Minimum Inhibitory Concentration (MIC) of 3.12 µg/mL; two showed an MIC of 12.5 µg/mL.
Active compounds were non-toxic in Vero cell lines and mice bone marrow macrophages, interacting with Arg74 and Phe70.

Conclusions:

Identified compounds are potent and non-toxic, representing promising starting points for hit-to-lead development.
Virtual screening and structure-based approaches are effective for discovering novel antitubercular agents targeting TMPKmt.