Repositioning Of Different Chemical Classes For Anti TB Virtual Screening

Project Review By

Ayisha SafeedaTCOF 3.5

Pesticide Repositioning For TB Drug Discovery

Aim

To create a database of pesticide molecules showing anti

tubercular activity and do virtual screening to find the lead compounds.

Data Collection

Around thousand pesticides effective against mycobacterium tuberculosis have been collected from various literatures;

Journal of Sciences, Islamic Republic of Iran

Synthesis of some New Thiosemicarbazide and 1,3,4-Thiadiazole Heterocycles Bearing Benzo[b]Thiophene Nucleus as a Potent Antitubercular and Antimicrobial Agents

S.L. Vasoya, D.J. Paghdar, P.T. Chovatia, and H.S. Joshi*

Understanding Tuberculosis - New Approaches to Fighting Against Drug

Resistance

Cinnamic Derivatives in Tuberculosis

Prithwiraj De1,2, Damien Veau1,2, Florence Bedos-Belval1,2, Stefan Chassaing1,2 and Michel Baltas1,2

RASAYAN J.Chem. Vol4

Toxicity risk assessment of some novel quinoxalines

A.Puratchikody1, Mukesh Doble2 and N.Ramalakshmi3,

International Journal of Pharmaceutical Sciences and Drug Research 2010;

Pyrazoline Derivatives: A Worthy Insight into the Recent Advances and

potential pharmacological activities

Md. Azizur Rahman1*, Anees A. Siddiqui2

Etc.,

and databases like

ChEBI- The database and ontology of Chemical Entities of Biological Interest

pubchem

EPA, environmental protection agency search engine

Are also resourceful.

The SDF file of around 200 pesticide structures are created by drawing using the

tool Marvin sketch. around 400 molecules are downloaded from pubchem and

chEBI.

Model generation

AID 1332Pubchem bioassay dataset aid 1332 is used for model generation

Power MVThe 179 descriptors are generated using the tool power MV

Waikato environment for knowledge analysisWeka is a collection of machine learning algorithms for data mining task.

Random forest classifier is used to build the model but higher FP rate and

low accuracy leads to the use of cost sensitive classifier.

Not the end

The work, tuning and deriving the best model will continue…

The screened active molecules will go onto the clustering process

And selected molecules will further go for clinical trials

Building a modelaid1332

Screening processUsing pesticides

Clustering processActive molecules

are clustered

Target based drug discovery

Synthesis of selected molecules

& clinical trials

Acknowledgement

CSIR-OSDD research unit

Dr. U C A Jaleel

Prof Dr Samir K Brahmachari

Dr Bheemarao Ugarkar

All TCOF 3 members

family