Vellore Institute of Technology (VIT) is a private university located in&nbsp;Tamil Nadu, India. Founded in 1984, as Vellore Engineering College, the institution offers 20 undergraduate, 34 postgraduate, four integrated and four research programs. It has campuses in Vellore, Amravati, Bhopal and Chennai.

VIT is one of the top ranked private universities in India according to NIRF, THE and QS Rankings.&nbsp;Govt. of India has recognized&nbsp;VIT, Vellore as an&nbsp;Institution of Eminence. This has allowed VIT to take independent quality initiatives and move up in world ranking.

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VIT University

Galectins are β-galactoside binding proteins that act as potential cancer biomarkers. Agrocybe cylindracea galectin (ACG) is a fungal galectin which recognizes specifically α(2,3)-linked sialyllactose and play a pivotal role in biological recognition processes. This manuscript has presented the theoretical investigation on enhancing the binding specificity of ACG towards α(2,6)-linked sialyllactose. In silico single point and double point mutations were carried out at the binding site amino acid residues of ACG to enhance its binding to α(2,6)-linked sialyllactose, and the mutated protein-carbohydrate complexes were simulated for 30 ns durations. Analysis of the interaction patterns of the carbohydrate at the binding site of wild type and mutated lectins revealed that sialic acid contributed more to the binding when compared with other sugar units in the trisaccharide and enhanced the binding specificity of ACG towards α(2,6)-linked sialyllactose. © 2019, © 2019 Taylor & Francis Group, LLC.

Department Of Biotechnology

World University root node

Department of Physics

School of Advanced Sciences

Vellore Campus

Journal of Carbohydrate Chemistry

Investigation on the binding specificity of Agrocybe cylindracea galectin towards α(2,6)-linked sialyllactose by molecular modeling and molecular dynamics simulations

Department of Instrumentation

School of Electrical Engineering

Journal of Alloys and Compounds

Comment on “Microwave dielectric properties of AWO4 (A = Ca, Ba, Sr) ceramics synthesized via high energy ball milling method” by Lin Cheng, Peng Liu, Shi-Xian Qu, Huai-Wu Zhang, J. Alloys Compd. 581 (2013) 553–557

Lithium oxide (Li2O) has been suggested as a suitable breeder blanket material for fusion reactors. Li+ vacancies are created by neutron irradiation, forming bulk defect complex whose extra character is experimentally unclear. We present a theoretical study of Li2O using density functional theory (DFT) with a plane-wave basis set. The generalized gradient approximation (GGA) and local-density approximation (LDA) were used for exchange and correlation. Here we address the total energy for defect free, cation defect, cation vacancy and vacancy formation energy in Li2O crystal in anti-fluorite structure. © 2018 Author(s).

VIT Unitversity

Department of Chemical Engineering

School of Chemical Engineering

AIP Conference Proceedings

Ab-initio calculation for cation vacancy formation energy in anti-fluorite structure

Current trends in Bioinformatics: An Insight

Three Dimensional Structures of Carbohydrates and Glycoinformatics: An Overview

Journal of Natural Fibers

Physical Properties of Plant Fibers (Sisal, Coir) and Its Composite Material with Tamarind Seed Gum as Low-Cost Housing Material

Department of Information Technology

School of Information Technology and Engineering

Journal of Applied Bioinformatics & Computational Biology

Genetic and Proteomic Sequence Analysis for the Theoretical Prediction of O-Glycosylation Sites in Proteins

Jute fibers are an environmental friendly natural fiber which can be used as good alternatives in the reinforcement of composite materials. The physical and mechanical properties of jute fiber are studied. The humidification cum heat treatment is carried out for the jute fiber. The tensile strength measurement was made for the untreated and humidification cum heat treated bundle jute fiber. The tensile strength of untreated and treated bundle jute fibers are 71.7 ± 9.5 MPa and 104.9 ± 8.8MPa respectively. A 45% increase in tensile strength is noticed. The structural organisation in the untreated and treated jute fiber is studied by X-ray fibre diffraction. The tensile strength measurement is carried out for the composite of Paper-Tamarind seed gum and Paper-Tamarind seed gum - Jute fiber and their measured tensile strength are 4.3 ± 0.5 MPa and 6.1 ± 1.2 MPa respectively. The enhancement in tensile strength for Paper-Tamarind seed gum - Jute fiber composite is observed. The environmental friendly biocomposite bags prepared are: Paper-Tamarind seed gum - Jute fiber and Paper-Tamarind seed gum, which can withstand load of 9.0 kg and 6.0 kg respectively. An increase of 50% in the load bearing capacity is achieved by reinforcing jute fibre. © 2017 Author(s).

Physical and mechanical properties of jute fiber and jute fiber reinforced paper bag with tamarind seed gum as a binder - An eco-friendly material

A novel route to synthesize MoS2 nanoflakes though Li-AHA assisted liquid phase exfoliation.

RSC Advances

Molybdenum disulfide nanoflakes through Li-AHA assisted exfoliation in an aqueous medium

Fulltext

Clinical Phytoscience

Studies on the effect of phyllanthus emblica extract on the growth of urinary type struvite crystals invitro

Nanoscience and Nanotechnology Letters

Simple and Efficient Way of Synthesizing NiO Nanoparticles by Combustion Followed by Ball Milling Method

The present study discusses the development of an algorithm to generate input files for quantum mechanical (QM) calculations from molecular dynamics (MD) trajectories of protein-carbohydrate complex simulations and QM optimization of binding-site residues of influenza hemagglutinin H1 along with its cell surface receptor sialyldisaccharides Neu5Acα(2→3)Gal (N23G) and Neu5Acα(2→6)Gal (N26G). Five frames from the local minima of MD trajectories were chosen for QM calculations. The geometry optimization was carried out by Gaussian09 software. The optimized geometries were analyzed, and the resultant ab initio molecular structures can be used for inhibitor design and therapeutics of influenza A virus. Copyright © 2015 Taylor & Francis Group, LLC.

Department of Mathematics

Geometry Optimization of Carbohydrate Binding Sites of Influenza: A Quantum Mechanical Approach

Galectins are β-galactoside binding proteins which have the ability to serve as potent antitumor, cancer biomarker, and induce tumor cell apoptosis. Agrocybe cylindracea galectin (ACG) is a fungal galectin which specifically recognizes α(2,3)-linked sialyllactose at the cell surface that plays extensive roles in the biological recognition processes. To investigate the change in glycan-binding specificity upon mutations, single point and double point site-directed in silico mutations are performed at the binding pocket of ACG. Molecular dynamics (MD) simulation studies are carried out for the wild-type (ACG) and single point (ACG1) and double point (ACG2) mutated ACGs to investigate the dynamics of substituted mutants and their interactions with the receptor sialyllactose. Plausible binding modes are proposed for galectin-sialylglycan complexes based on the analysis of hydrogen bonding interactions, total pair-wise interaction energy between the interacting binding site residues and sialyllactose and binding free energy of the complexes using molecular mechanics-Poisson-Boltzmann surface area. Our result shows that high contribution to the binding in different modes is due to the direct and water-mediated hydrogen bonds. The binding specificity of double point mutant Y59R/N140Q of ACG2 is found to be high, and it has 26 direct and water-mediated hydrogen bonds with a relatively low-binding free energy of -47.52 ± 5.2 kcal/mol. We also observe that the substituted mutant Arg59 is crucial for glycan-binding and for the preference of α(2,3)-linked sialyllactose at the binding pocket of ACG2 galectin. When compared with the wild-type and single point mutant, the double point mutant exhibits enhanced affinity towards α(2,3)-linked sialyllactose, which can be effectively used as a model for biological cell marker in cancer therapeutics. © 2015 John Wiley & Sons, Ltd.

Journal of Molecular Recognition

Theoretical investigation on the glycan-binding specificity of Agrocybe cylindracea galectin using molecular modeling and molecular dynamics simulation studies