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Indian Journal of Biotechnology (IJBT) >
IJBT Vol.11 [2012] >
IJBT Vol.11(2) [April 2012] >
| Title: | Evaluation of binding interaction of coumarin antifungals to bilipid membrane using Dock scoring function and Levenberg-Marquardt neural network |
| Authors: | Mousavi, Seyedeh Soghra
Bokharaie, Hanieh
Mirhafez, Seyed Reza
Alavi, Seyed Mostafa
Safari, Hiva
Mirzazadeh, Zahra
Hamidi, Mehrdad |
| Keywords: | Antifungal compounds
Dock scoring function
Levenberg–Marquardt neural network
Interaction energy |
| Issue Date: | Apr-2012 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | Recently, investigation on natural antifungal
resources has been increased due to vital need for brand new fungicidal agents. Neural network programs have lots of
special features that make them suitable for handling complex problems like
analyzing different properties of candidate compounds in computer-aided drug
design. In the
present study, Levenberg-Marquardt
neural
network (the fastest of the
training algorithms) was used, and the relationship between some important thermodynamic and physico-chemical
properties of coumarin compounds and their biological activities (measured by
binding interaction energy to bilayer membrane of eukaryote cells) were
evaluated. A set of already reported antifungal bioactive coumarin and some
well known physical descriptors were selected and, by using Levenberg–Marquardt
training algorithm, the best architecture of neural model was designed for
predicting the effects of new bioactive compounds. Results revealed that the best architecture according to the term of
calculation cycles and considering the correlating behaviour and output cycles
of calculation was 19-7-6-1. In addition, the results revealed that the most
sensitive input are Log P and molar refractivity. Descriptors, viz., surface
tension, energy of LUMO and energy of HOMO were the most important inputs. The
correlation coefficient between the observed and the interaction energy values
was 0.9132. The
study also showed that Dock scoring function can be used for modeling of
coumarins antifungal bioactivity. |
| Page(s): | 163-170 |
| CC License: |  CC Attribution-Noncommercial-No Derivative Works 2.5 India |
| ISSN: | 0975-0967 (Online); 0972-5849 (Print) |
| Source: | IJBT Vol.11(2) [April 2012]
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