Lorentz JÄNTSCHI and Sorana BOLBOACA (2006) Modelling the Inhibitory Activity on Carbonic Anhydrase IV of Substituted Thiadiazole- and Thiadiazoline- Disulfonamides: Integration of Structure Information

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Modelling the Inhibitory Activity on Carbonic Anhydrase IV of Substituted Thiadiazole- and Thiadiazoline- Disulfonamides: Integration of Structure Information

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CONTRIBUTORS:

	Author:	Lorentz JÄNTSCHI (Technical University of Cluj-Napoca)
	Author:	Sorana BOLBOACA (Iuliu Hatieganu University of Medicine and Pharmacy Cluj-Napoca)

JOURNAL:

Electronic Journal of Biomedicine / Revista Electronica de Biomedicina, 2006(2), 22 - 33.

YEAR:

2006

PUB TYPE:

Journal Article

SUBJECT(S):

chemistry - computational; chemistry - inorganic; chemistry - organic; informatics - models implementation; mathematics - modeling; medicine - informatics

DISCIPLINE:

Medicine

HTTP:

http://biomed.uninet.edu/2006/n2/jantschi.pdf

LANGUAGE:

English

PUB ID:

103-435-969 (Last edited on 2007/07/06 08:32:39 GMT-6)

SPONSOR(S):

ABSTRACT:
Purpose: To analyze the relationships between inhibitory activities on carbonic anhydrase IV and structures of substituted 1,3,4-thiadiazole and 1,3,4-thiadiazoline disulfonamide through integration of compounds complex structure information by the use of Molecular Descriptors Family. Method: A number of forty compounds were used to generate and compute the molecular descriptors family and to build structure-activity relationships models. The obtained multi-varied models (the models with two, respectively with four descriptors) were validated by computing the cross-validation leave-one-out score (r2cv-loo), and analyzed through assessment of the squared correlation coefficients (r2), and the models stability (r2 - r2cv-loo). The estimation abilities of the multi-varied MDF-SAR model with four descriptors were analyzed in training and test sets. Results: Analysis of the obtained models shows that the best results was obtained by the multi-varied model with four molecular descriptors (r2 = 0.920). The prediction abilities of this model is sustained by the cross validation leave-one-out score (r2cv-loo = 0.903), the model stability (r2 - r2cv-loo = 0.017), and the results on training versus test analysis (no significant differences between correlation coefficients in training and test sets, p > 0.05). The multi-varied model which used four descriptors proved to render higher value of correlation coefficient comparing with previous reported models (p < 0.01). Conclusion: The multi-varied model with four descriptors is a solid and reliable one and indicates that the inhibition activity on carbonic anhydrase IV of substituted 1,3,4-thiadiazole- and 1,3,4-thiadiazoline-disulfonamides is like to be of geometry and topology nature, being in relation with compounds partial charges.

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