ABSTRACT: Quantitative structure-activity relationship (QSAR) study on the piperidone-grafted mono- and bis-spirooxindole-hexahydropyrrolizines as potent butyrylcholinestrase (BuChE) inhibitors were carried out using statistical methods, molecular dynamics and molecular docking simulation. QSAR methodologies, including classification and regression tree (CART), multiple linear regression (MLR),...

Natural products and their signature fragments are an enduring resource for identifying biological modulators. A number of biologically active alkaloids, such as strychnofoline and isorhynchophylline (Fig. 1), feature spiroindolizidine oxindoles. This fragment is considered ‘privileged’ for potential therapeutic investigation and there is much interest in developing expedient synthesis of such ...

A highly enantioselective dearomative cascade reaction between 2-isocyanoethylindoles and 3-alkenyl-oxindoles was realized using a chiral N,N'-dioxide-Mg(II) complex catalyst. This reaction provides a straightforward access to polycyclic 3-spirooxindoles bearing cyclopenta[b]indole units with four contiguous stereocenters in excellent yields and moderate to good stereoselectivities via a Michae...

We develop a linear algebraic framework for the shape-from-shading problem, because tensors arise when scalar (e.g. image) and vector (e.g. surface normal) fields are differentiated multiple times. The work is in two parts. In this first part we investigate when image derivatives exhibit invariance to changing illumination by calculating the statistics of image derivatives under general distrib...

Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces, whereas the role of exchange has received far less attention. Here, by exploiting the subtle binding between water and a boron and nitrogen doped benzene derivative (1,2-azaborine) we show how exact exchange can alter the binding conformation within...

In this paper we describe a novel general purpose image interpolation method based on the combination of two different procedures. First, an adaptive algorithm is applied interpolating locally pixel values along the direction where second order image derivative is lower. Then interpolated values are modified using an iterative refinement minimizing differences in second order image derivatives,...

In this paper, we address the problem of egomotion estimation for a monocular moving observer, under arbitrary translation and rotation. This is a key step for the navigation of any autonomous system. The method we propose is uniquely based on the spatio-temporal image derivatives, and has O(n2) complexity. We search the image for particular geometric properties of the normal flow, tightly conn...

Traditionally, the Structure From Motion (SFM) problem has been solved using feature correspondences. This approach requires reliably detected and tracked features between images taken from widespread locations. In this paper, we present a new paradigm to the SFM problem for planar scenes. The novelty of the paradigm lies in the fact that instead of image feature correspondences, only image der...