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Biomedical subjects

Amit Banerjee

Publications and source records attributed to Amit Banerjee.

14 recordsLinked to original sources
PubMed2005

Multiple molecular recognition mechanisms. Cytochrome P450--a case study.

Biomolecular recognition is complex. The balance between the different molecular properties that contribute to molecular recognition, such as shape, electrostatics, dynamics and entropy, varies from case to case. This, along with the extent of experimental characterization, influences the choice of appropriate computational approaches to study biomolecular interactions. Here, we present computational studies of cytochrome P450 enzymes and their interactions with small molecules and with other proteins. These interactions exemplify some of the diversity of molecular determinants of binding affinity and specificity observed for proteins and we discuss some of the challenges that they pose for molecular modelling and simulation.

Binding Sites↗
PubMed2004

Determinants of functionality in the ubiquitin conjugating enzyme family.

The E2 enzymes are key enzymes in the ubiquitin and ubiquitin-like protein ligation pathways. To understand the functionality of the different E2 enzymes, we analyzed 190 protein sequences and 211 structures and electrostatic potentials. Key findings include: The ScUbc1 orthologs are defined by a C-terminal UBA domain. An N-terminal sequence motif that is highly conserved in all E2s except for Cdc34 orthologs is important for the stabilization of the L7 loop and is likely to be involved in E1 binding. ScUbc11p has a different electrostatic potential from E2-Cp and other proteins with which it has high sequence similarity but different functionality. All the E2s known to ubiquitinate histones have a negative potential. The members of the NCUBE family have a positive electrostatic potential, although its form is different from that of the SUMO conjugating E2s. The specificities of only the ScUbc4/Ubc5 and ScUbc1p orthologs are reflected in their L4 and L7 loops.

Amino Acid Sequence↗
PubMed2003

Enzymatic synthesis of chiral intermediates for pharmaceuticals.

There has been an increasing awareness of the enormous potential of microorganisms and enzymes for the transformation of synthetic chemicals with high chemo-, regio- and enatioselective manner. Chiral intermediates are in high demand by pharmaceutical industries for the preparation bulk drug substances. In this review article, microbial/enzymatic processes for the synthesis of chiral intermediates for antihypertensive drugs, melatonin receptor agonists, and beta3-receptor receptor agonists are described.

Adrenergic beta-3 Receptor Agonists↗
PubMed2003

Improvements in spinner-flask designs for insect-cell suspension culture.

Experiments have been conducted to characterize the growth of Spodoptera frugiperda (fall armyworm) (Sf9) cells in standard and modified spinner designs. Results suggest that in standard spinner flasks growth is limited by mixing and oxygen transfer. Modifications to spinner geometry, baffling and agitator aspect ratio provided increases in growth rate and final cell density. Improvements in the performance of spinners, such as those described herein, have the potential to simplify a process and decrease the chance of contamination by decreasing the number of required manipulations and increase process productivity by decreasing inoculum train cycle times.

Animals↗
PubMed2003

Statistical-physical model for foliage clutter in ultra-wideband synthetic aperture radar images.

Analyzing foliage-penetrating (FOPEN) ultra-wideband synthetic aperture radar (SAR) images is a challenging problem owing to the noisy and impulsive nature of foliage clutter. Indeed, many target-detection algorithms for FOPEN SAR data are characterized by high false-alarm rates. In this work, a statistical-physical model for foliage clutter is proposed that explains the presence of outliers in the data and suggests the use of symmetric alpha-stable (SalphaS) distributions for accurate clutter modeling. Furthermore, with the use of general assumptions of the noise sources and propagation conditions, the proposed model relates the parameters of the SalphaS model to physical parameters such as the attenuation coefficient and foliage density.

Journal Article↗
PubMedDate not supplied

Elusive recognition determinants for ubiquitination.

How are proteins recognized as substrates for ubiquitination? Here we summarize insights from recent experiments that address this issue. These highlight the diversity and complexity of determinants for substrate recognition, and raise many questions for further investigation.

Animals↗
PubMedDate not supplied

Novel feature extraction technique for fuzzy relational clustering of a flexible dopamine reuptake inhibitor.

This paper describes a novel clustering methodology for classifying over 700 conformations of a flexible analogue of GBR 12909, a dopamine reuptake inhibitor that has completed phase I clinical trials as a treatment for cocaine abuse. The major aspect of the clustering methodology includes an efficient data-conditioning scheme where a systematic feature extraction procedure based on the structural properties of the molecule was used to reduce the associated feature space. This allowed region-specific clustering that focused on individual pharmacophore elements of the molecule. For clustering of the reduced feature set, the fuzzy clustering partitional method was utilized. Due to the relational nature of the feature data, fuzzy relational clustering was employed, and it successfully detected natural groups defined by rotational minima around N(sp(3))-C(sp(3)), O(sp(3))-C(sp(3)), and C(sp(3))-C(sp(2)) bonds. The proposed clustering methodology also employed several cluster validity measures, which corroborated the partitions produced by the clustering technique and agreed with the results of hierarchical clustering using the XCluster program. Representative structures which exhibited a reasonable spread of energies and showed good spatial coverage of the conformational space were identified for use as putative bioactive conformations in a future Comparative Molecular Field Analysis of GBR 12909 analogues. The clustering methodology developed here is capable of handling other computational chemistry problems, and the feature extraction technique can be easily generalized to other molecules.

Cluster Analysis↗