Hitesh Solanki

Receptor-Guided De Novo Design of Dengue Envelope Protein Inhibitors

Inhibitor design associated with the dynamics of dengue envelope protein at pre-fusion stage is a prominent strategy to interfere fusion transition of dengue virus with the host cell membrane. Receptor-guided de novo inhibitors were designed based on the knowledge of co-crystallized detergent, β-octyl glucoside. Pharmacophore features distribution showed the preference of aromatic groups with H bonding features connected to aliphatic bulky group as the skeleton for inhibitor design. Molecular dynamic simulations revealed (2R)-2-[(6-amino-1-oxohexan-2-yl)amino]-4-[6-(4-phenylpiperidine-1-yl)-1,2-benzoxazol-3-yl]butanoate as the probable binder which developed extensive conservative interactions despite the local pocket residues movements especially from kl β-hairpin, the key structural unit for initiating conformational changes required for fusion transition. The electronic and hydrophobic potentials also indicated that butanoate molecule as the initial lead for envelope protein inhibitors.

Determination of Physico-Chemical Parameters and Water Quality Index (Wqi) of Chandlodia Lake, Ahmedabad, Gujarat, India

The present study was carried outto determine various physico-chemical parameters and water quality indexof the western part of Ahmedabad District to examinethe quality of water for public consumption, recreation and other purposes. This study deals with the influence of environmental factors as well as domestic activities in the water quality in the related area.

Optical Characterization of Backscattering by Total Suspended Matter and Its Correlation with Phytoplankton Concentration in the Arabian Sea

This paper presents results of in-situ measured spectral characteristics of backscattering behavior for total particulate matter and its correlation with chlorophyll-a (Chl-a) concentration over open and coastal waters of Northeastern Arabian Sea. Bio-optical measurements were carried out during 1st–13th March 2009 in the coastal and open oceans of the Arabian Sea. Spectral slope of backscattering coefficient at 470 and 700 nm by particulate matter is estimated using Angstrom exponent. Average Angstrom exponent was found to be −1.25 for open ocean waters and for coastal waters −0.91. Chlorophyll-a concentration was estimated using blue green spectral ratio and maximum spectral ratio algorithm. Empirical maximum spectral ratio algorithm was found to be superior having r 2 = 0.99 and RMSE = 0.025. Estimated chlorophyll-a was then correlated with backscattering coefficient at 470 and 700 nm. A good correlation was found between backscattering coefficient at 700 nm and chlorophyll-a concentration having a coefficient of determination r 2 = 0.93 and RMSE = 0.06 for open ocean waters.

MDCKpred: a web-tool to calculate MDCK permeability coefficient of small molecule using membrane-interaction chemical features

Abstract Structure-based models to understand the transport of small molecules through biological membrane can be developed by enumerating intermolecular interactions of the small molecule with a biological membrane, usually a dimyristoylphosphatidylcholine (DMPC) monolayer. This ADME (absorption, distribution, metabolism, and excretion) property based on Madin–Darby Canine Kidney (MDCK) cell line demonstrates intestinal drug absorption of small molecules and correlated to human intestinal absorption which acts as a determining factor to forecast small-molecule prioritization in drug-discovery projects. We present here the development of MDCKpred web-tool which calculates MDCK permeability coefficient of small molecule based on the regression model, developed using membrane-interaction chemical features. The web-tool allows users to calculate the MDCK permeability coefficient (nm/s) instantly by providing simple descriptor inputs. The chemical-interaction features are derived from different parts of the DMPC molecule viz. head, middle, and tail regions and accounts overall intermolecular contacts of the small molecule when passively diffused through the phospholipid-rich biological membrane. The MDCKpred model is both internally (R2 = .76; = .68; Rtrain = .87; Rtest = .69) and externally (Rext = .55) validated. Furthermore, we used natural molecules as application examples to demonstrate its utility in lead exploration and optimization projects. The MDCKpred web-tool can be accessed freely at http://www.mdckpred.in. This web-tool is designed to offer an intuitive way of prioritizing small molecules based on calculated MDCK permeabilities.

Physiochemical Analysis of Treated Industrial Effluent Collected from Ahmedabad Mega Pipeline

Water is the backbone of all life forms on earth. Water is an essentially important material on earth to both natural ecosystem and human development and for human use. Because of its clear importance, water is the most studied material on earth. Present study deals with physio-chemical analysis of industrial effluent collected from the Ahmedabad mega pipe line. Mega pipeline receives treated effluent of industrial cluster Vatva, Naroda, Odhav and Narol. Mega Pipeline from Naroda to Pirana has carrying capacity of 90 million litre per day (MLD). It is an outlet of Central Effluent Treatment Plant (CETP). Treated effluent is released into Sabarmati River. The study also documents total dissolved solids, calcium hardness, magnesium and Chemical Oxygen Demand exceeding permissible limits.