CSIR-Central Institute of Medicinal & Aromatic plants, Lucknow-15, India.

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Introduction

Gli-SAR webserver based on QSAR model was developed for screening of natural and semisynthetic 1,4-naphthoquinones against human glioma cell line Hs683. A series of 13 compounds of class 1,4-naphthoquinones and two descriptors were used to build a multiple linear regression QSAR model. The LOO cross-validation regression coefficient of model is 0.67 with standard error of 0.202. 2D-molecular descriptors were calculated through PaDEL software. An enhanced property of Gli-SAR is that it also provide possible 'IC50 uM' range in in vitro MTT assay against glioma cell line Hs683. Percentage confidence of being active in MTT assay is also an important output of the Gli-SAR. Besides this, it also provides explored information about applicability domains required for analysis of model out. The model as well as webserver is very useful to all the researchers in the area of identification of active natural and semisynthetic 1,4-naphthoquinones against human glioma cell line Hs683.

For example: Screening of analogs / semisynthetic compounds of Lawsone and Lapachol etc. will be beneficial through Gli-SAR webserver.


QSAR Model Equation: Log10(IC50 uM) = MDEO-11*(-0.9373) + WTPT2*(+12.97) + (-23.99)

Calculate 2D descriptors (MDEO-11 and WTPT2) through PaDEL-descriptor software (Reference).

QSAR model prediction

 MDEO-11 = WTPT2 =

QSAR Model output (log10(IC50 uM)) =

Experimental estimation (Possible 'IC50 uM' range in in vitro MTT assay against glioma cell line Hs683)

From (IC50 uM) = To (IC50 uM) =

Percentage Confidence of being active in MTT assay = % confidence
Considering in-vitro activity limit of 20 uM.

Note: User must analyse the results in reference of applicability domains of model.

To make decision about query compound's activity, check whether:

Before prediction
  1. Your molecule must belong to class of '1,4-naphthoquinones'.
  2. Descriptor 'MDEO-11' must be between 0.2 to 0.766309432.
  3. Descriptor 'WTPT2' must be between 1.987619507 to 2.047311897.

After prediction
  1. Is QSAR model output is ranging between 1.041392685 to 2 ?

If above four conditions are OK , then there is maximum possibility that the compound will provide MTT assay IC50 uM in the above estimated range by QSAR model.

 

Applicability Domains of model