N S H N Moorthy

Publications of N S H N Moorthy

• QSAR study on hetaryl imidazoles: a novel dual inhibitor of VEGF receptors I and II.

  Authors: Asha Patel, C Karthikeyan, N S H N Moorthy, P Trivedi

  Medicinal chemistry (Shāriqah (United Arab Emirates)). 01/2010; 6(1):24-9.

  A series of hetaryl imidazoles with VEGF receptors I and II inhibitory activities was subjected to QSAR analysis employing molecular descriptors calculated using QSAR software Dragon. QuantitativeA series of hetaryl imidazoles with VEGF receptors I and II inhibitory activities was subjected to QSAR analysis employing molecular descriptors calculated using QSAR software Dragon. Quantitative models of good statistical significance were formulated for both the activities through stepwise multiple linear regression using the method of least squares and the generated models were evaluated for predictive ability employing cross validation procedure following a leave-one-out scheme. The interpretation of the QSAR models indicated that VEGF receptor II inhibitory activity of the title compounds is influenced by the number of hydrogen acceptor atoms and benzyl groups in the molecule whereas VEGF receptor I inhibitory activity is influenced by benzyl and aromatic functionalities and dipoles in the molecule. Furthermore, the QSAR model derived for Model for VEGF receptor II (cell based ELISA) inhibitory activity highlighted that electron withdrawing groups are beneficial and lipophilic moieties are detrimental to the activity.

• Quantitative Structure Activity Relationship Studies of Piperazinyl Phenylalanine Derivatives as VLA-4/VCAM-1 Inhibitors.

  Authors: Dinesh Bhargava, C Karthikeyan, N S H N Moorthy, Piyush Trivedi

  Medicinal chemistry (Shariqah (United Arab Emirates)). 10/2009;

  QSAR study was carried out for a series of piperazinyl phenylalanine derivatives exhibiting VLA-4/VCAM-1 inhibitory activity to find out the structural features responsible for the biologicalQSAR study was carried out for a series of piperazinyl phenylalanine derivatives exhibiting VLA-4/VCAM-1 inhibitory activity to find out the structural features responsible for the biological activity. The QSAR study was carried out on V-life Molecular Design Suite software and the derived best QSAR model by partial least square (forward) regression method showed 85.67% variation in biological activity. The statistically significant model with high correlation coefficient (r2=0.85) was selected for further study and the resulted validation parameters of the model, crossed squared correlation coefficient (q2=0.76 and pred_r2=0.42) show the model has good predictive ability. The model showed that the parameters SaaNEindex, SsClcount slogP,and 4PathCount are highly correlated with VLA-4/VCAM-1 inhibitory activity of piperazinyl phenylalanine derivatives. The result of the study suggests that the chlorine atoms in the molecule and fourth order fragmentation patterns in the molecular skeleton favour VLA-4/VCAM inhibition shown by the title compounds whereas lipophilicity and nitrogen bonded to aromatic bond are not conducive for VLA-4/VCAM-1 inhibitory activity.