Two-dimensional Quantitative Structure Activity Relationship Study on Polyamidoamine Dendrimers as a Multivalent Inhibitor of Channel-forming Bacterial Toxins
Archana Zala
School of Engineering and Technology, National Forensic Sciences University, Gandhinagar, Gujarat, 382 007, India.
Harshad Patel *
School of Engineering and Technology, National Forensic Sciences University, Gandhinagar, Gujarat, 382 007, India.
*Author to whom correspondence should be addressed.
Abstract
Two-dimensional quantitative structure activity relationship (2D QSAR) studies were performed on Polyamidoamine (PAMAM) dendrimers to find potent a Multivalent Inhibitors of Channel-Forming Bacterial Toxins using VlifeTM MDS. 2D QSAR study of 20 PAMAM dendrimers derivatives was performed by employing multiple linear regression (MLR), principal component regression (PCR), partial least squares (PLS), k-nearest neighbours (kNN) model for variable (descriptor) selection and model construction. Polyamidoamine (PAMAM) dendrimers molecules was having multiple functional groups which can modified. The modified or functionalized molecules will show the drastic change in physicochemical activities and biological activities. The different functional groups were analysed in this QSAR study. The unlimited possibility was found to functionalize the surface functional groups of Poly amidoamine (PAMAM) dendrimers and few of them was analysed in this study. The surface functionalization can ability to achieve a new potential molecule.
Keywords: QSAR, dendrimers, genetic algorithm and theoretical chemistry