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

Department of Biotechnology

Pectinases are enzymes which are widely distributed in microbes that are present in pectin enriched sites. The agro-industrial residues can be utilized in the industrial scale for low-cost and efficient pectinase production in an eco-friendly approach. This study employs low-cost substrates (i.e. culinary fruit peels) for maximum pectinase production from novel Streptomyces fumigatiscleroticus VIT-SP4. The extraction and characterization of pectin from different fruit peels were investigated and pectinase activity was analyzed. The orange pectin gave maximum pectinase activity of about 45.93 (U/mL). Further, statistical optimization of process parameters was studied by using Taguchi method showed optimum values of pH-6, temperature −35 °C, orange pectin% − 2.5, incubation time- 48 h and RPM- 200 rpm and pectinase activity was found to be 98.65 (U/mL). The response surface methodology (RSM) was used for the optimization of media components which revealed that starch −1.17%, yeast extract-2%, and orange pectin% − 0.75% produces maximum pectinase of about 170.05 (U/mL). The drug-delivery study showed drug release was not observed at initial pH 3 after 4 h. The immediate drug release was noted at pH 6 caused due to disintegration of pectin by the pectinase activity. The self-healing of cracks by spray culture technique was investigated. The crack healing was observed up to 0.50 mm wide after 12 days. This confirms the ability of actinomycete spores to survive and they react to form calcite complex directly helps in crack healing process. This low-cost microbial pectinase can be used in drug delivery and concrete crack-healing applications sectors in future. © 2020

School of Bio Sciences and Technology

Vellore Campus

Saudi Journal of Biological Sciences

Characterisation of pectin and optimization of pectinase enzyme from novel Streptomyces fumigatiscleroticus VIT-SP4 for drug delivery and concrete crack-healing applications: An eco-friendly approach

Malaria is the major health issue in African, Asian and Mediterranean regions of the world. Due to the emerging resistance by the parasites and mosquitoes for the current medications and insecticides, respectively, the malaria free human world can be attained only by the novel design and development of new anti-malarial drugs. Hence, we attempted to carry out in silico screening of benzene sulfonamide substituted pyrazole-pyrazoline series against Histo aspartic protease. Our results reveal that the 65% of the data set with the free binding energy in the range of –11.58 to –11.21 kcal/mol, which is categorized as ‘high scoring’. Ligands are docked with the catalytic residues Asp 215, Ser 75, Thr 33 and Ala 217, respectively. Molecular dynamic simulation study of free enzyme and the enzyme complex with 4-(5-(4-methoxyphenyl)-1’phenyl-3’-(p-tolyl)-3,4-1’H,2H-[3,4’-bipyrazol]-2-yl)benezenesulfonamide indicated structural stability. The trajectory analysis of complex reveals that the HAP–ligand complex is more stable than the free HAP. We are of the opinion that our results will be useful for designing potential anti-malarial compounds. AbbreviationsADT auto dock toolsBSPP benzene sulfonamide substituted pyrazole-pyrazolineCQ chloroquineHAP histo aspartic proteaseK KelvinMD molecular dockingMM/PBSA molecular mechanics/Poisson Boltzmann surface areaNVT normal volume and temperatureNPT normal pressure and temperatureNs nanosecondsPDB protein data bank.pdb program data base formatP. falciparumPlasmodium falciparumPs picosecondsPMs plasmepsinsP. vivaxPlasmodium vivaxRg radius of gyrationRMSD root mean square deviationRMSF root mean square fluctuationWHO World Health Organization Communicated by Ramaswamy H. Sarma. © 2019, © 2019 Informa UK Limited, trading as Taylor &amp; Francis Group.

World University root node

Department of Bio-Sciences

Journal of Biomolecular Structure and Dynamics

Molecular docking and dynamics studies on novel benzene sulfonamide substituted pyrazole-pyrazoline analogues as potent inhibitors of Plasmodium falciparum Histo aspartic protease

No commercially available drug candidate has yet been devised which is unique to and not repurposed against SARS-CoV-2 and has high efficacy or safe toxicity profile or both. Taking curcumin as a reference compound, we identified a new commercially available cyclohexanone compound, ZINC07333416 with binding energy (−8.72 kcal/mol) better than that of popularly devised anti-Covid-19 drugs like viral protease inhibitor Lopinavir, nucleoside analogue Remdesivir and the repurposed drug hydroxychloroquine when targeted to the active-site of SARS-CoV-2 Main protease (Mpro) through docking studies. The ligand ZINC07333416 exhibits crucial interactions with major active site residues of SARS-CoV-2 Mpro viz. Cys145 and His41 involving in the protease activity; as well as GLU-166 and ASN-142 which plays the pivotal role in the protein-dimerization. The protein-ligand stable interaction was further confirmed with molecular dynamics simulation (MDS) studies. Based on virtual assessment, ZINC07333416 also have significant values in terms of medicinal chemistry, pharmacokinetics, synthetic accessibility and anti-viral activity that encourage its experimental applications against COVID-19. © 2020 Elsevier Ltd

Fulltext

Microbial Pathogenesis

Novel cyclohexanone compound as a potential ligand against SARS-CoV-2 main-protease

Energy in different forms is required to drive a nation's growth and its sustenance. However, a significant issue that plagues the world is exploitation of fossil fuel negligently, for domestic and commercial requirements. The Government of India (GoI) has devised its renewable energy policies to encourage and promote the use of renewable energy sources in an efficient manner. In this paper, feasibility is explored for employing solar PV power generation at a wind power generation site through hybridization such that power production can be improved throughout the year. Simulation studies have been conducted for the site using RETScreen to analyze hybrid power generation at Harapanahalli in Karnataka, India. The wind farm has 18 wind turbine generator (WTG's) installed, having 2 MWe capacities each, producing 36 MWe supplied to the local grid. By using sun path and shadow analysis for the site, it is calculated that 344,531.25 m2 of shadow-free space is available which can be suitably used for alternate methods of power generation. From the present analysis, it is predicted that annual power generation capacity of the site can be improved by about 90% on adopting hybrid power generation. The project cost is pegged at 188 crores Indian rupees (INR) and the payback period of the hybrid system was ascertained to be approximately 7 years. © 2019 American Institute of Chemical Engineers

Department of Thermal and Energy Engineering

School of Mechanical Engineering

VIT Unitversity

Environmental Progress & Sustainable Energy

Techno‐economic feasibility analysis of integrating grid‐tied solar PV plant in a wind farm at Harapanahalli, India

Sjögren-Larsson syndrome (SLS) is an autoimmune disorder inherited in an autosomal recessive pattern. To date, 80 missense mutations have been identified in association with the Aldehyde Dehydrogenase 3 Family Member A2 (ALDH3A2) gene causing SLS. Disruption of the function of ALDH3A2 leads to excessive accumulation of fat in the cells, which interferes with the normal function of protective membranes or materials that are necessary for the body to function normally. We retrieved 54 missense mutations in the ALDH3A2 from the OMIM, UniProt, dbSNP, and HGMD databases that are known to cause SLS. These mutations were examined with various in silico stability tools, which predicted that the mutations p.S308N and p.R423H that are located at the protein-protein interaction domains are the most destabilizing. Furthermore, to determine the atomistic-level differences within the protein-protein interactions owing to mutations, we performed macromolecular simulation (MMS) using GROMACS to validate the motion patterns and dynamic behavior of the biological system. We found that both mutations (p.S380N and p.R423H) had significant effects on the protein-protein interaction and disrupted the dimeric interactions. The computational pipeline provided in this study helps to elucidate the potential structural and functional differences between the ALDH3A2 native and mutant homodimeric proteins, and will pave the way for drug discovery against specific targets in the SLS patients.

Department of Integrative Biology

Department of Information Security

School of Computer Science and Engineering

Advances in Protein Chemistry and Structural Biology Inflammatory Disorders - Part B

Comprehensive in silico screening and molecular dynamics studies of missense mutations in Sjogren-Larsson syndrome associated with the ALDH3A2 gene

A facile and eco-friendly hydrothermal method was used to prepare carbon quantum dots (CQDs) using orange waste peels. The synthesized CQDs were well dispersed and the average diameter was 2.9 ± 0.5 nm. Functional group identification of the CQDs was confirmed by Fourier transform infrared spectrum analysis. Fluorescence properties of the synthesized CQDs exhibited blue emission. The fluorescence quantum yield of the CQDs was around 11.37% at an excitation wavelength of 330 nm. The higher order nonlinear optical properties were examined using a Z-scan technique and a continuous wave laser that was operated at a wavelength of 532 nm. Results demonstrated that the synthesis of CQDs can be considered as promising for optical switching devices, bio-scanning, and bio-imaging for optoelectronic applications. © 2019 John Wiley & Sons, Ltd.

Department of Analytics

Physics

School of Advanced Sciences

Chennai Campus

Luminescence

Facile preparation of high fluorescent carbon quantum dots from orange waste peels for nonlinear optical applications

Protein–protein interaction (PPI) is critical for several biological functions in living cells through the formation of an interface. Therefore, it is of interest to characterize protein–protein interfaces using an updated non-redundant structural dataset of 2557 homo (identical subunits) and 393 hetero (different subunits) dimer protein complexes determined by X-ray crystallography. We analyzed the interfaces using van der Waals (vdW), hydrogen bonding and electrostatic energies. Results show that on average homo and hetero interfaces are similar. Hence, we further grouped the 2950 interfaces based on percentage vdW to total energies into dominant (≥60%) and sub-dominant (&lt;60%) vdW interfaces. Majority (92%) of interfaces have dominant vdW energy with large interface size (146 ± 87 (homo) and 137 ± 76 (hetero) residues) and interface area (1622 ± 1135 Å2 (homo) and 1579 ± 1060 Å2 (hetero)). However, a proportion (8%) of interfaces have sub-dominant vdW energy with small interface size (85 ± 46 (homo) and 88 ± 36 (hetero) residues) and interface area (823 ± 538 Å2 (homo) and 881 ± 377 Å2 (hetero)). It is found that large interfaces have two-fold more interface area and interface size than small interfaces with increasing hydrogen bonding energy to interface size. However, small interfaces have three-fold more electrostatics energy than large interfaces with increasing electrostatics to interface size. Thus, 8% of complexes having small interfaces with limited interface area and sub-dominant vdW energy are rich in electrostatics. It is interesting to observe that complexes having small interfaces are often associated with regulatory function. Hence, the observed structural features with known molecular function provide insights for the better understanding of PPI. Communicated by Ramaswamy H. Sarma. © 2019, © 2019 Informa UK Limited, trading as Taylor & Francis Group.

Small protein–protein interfaces rich in electrostatic are often linked to regulatory function

Chronic obstructive pulmonary disease is a complex pulmonary disease that causes airflow obstruction in humans. To identify the core genes in COPD pathogenesis, seven diverse microarray datasets (GSE475, GSE1122, GSE1650, GSE3212, GSE8823, GSE37768, and GSE22148) were downloaded from the gene expression omnibus database. All the datasets were analyzed independently with the R/Bioconductor package to screen the differentially expressed genes (DEGs). The gene ontology and pathway enrichment analysis were performed for the acquired DEGs using DAVID (Database for Annotation, Visualization, and Integrated Discovery). Further protein-protein interaction network was constructed for the DEGs and their potential hub genes and sub-networks were identified using Cytoscape software. From the selected seven datasets, 188 overlapped DEGs were perceived eventually based on considering the repetitive genes between at-least one dataset. Gene Ontology analysis reveals that most of the DEGs were significantly enriched in immune response, inflammatory response, extracellular region, lipid binding, cytokine, and chemokine activity. Moreover, genes from the sub-network analysis were again submitted to the DAVID server to validate the results which uncover the Toll-like receptor signaling pathway was significantly enriched and all the genes present in this pathway were likewise detected as hub genes from Cytoscape software. CXCL9, CXCL10, CXCL11, CCL4, TLR7, and SPP1 hub genes in the toll-like receptor signaling pathway were explored in this study as potential biomarker genes associated with COPD pathogenesis. © 2020 Taylor & Francis Group, LLC.

COPD: Journal of Chronic Obstructive Pulmonary Disease

Multiple Gene Expression Dataset Analysis Reveals Toll-Like Receptor Signaling Pathway is Strongly Associated With Chronic Obstructive Pulmonary Disease Pathogenesis

Tea is the most popularly consumed beverage in the world. Theaflavin and thearubigins are the key bioactive compounds of black tea that have anticarcinogenic properties as reported in several studies. However, the epigenetic potential of these compounds has not yet been explored. DNA methyltransferase (DNMT) enzymes induce methylation of DNA at cytosine residues and play a significant role in epigenetic regulation and cancer therapy. The present study has explored the role of black tea as a DNMT inhibitor in the prevention of cancer. Herein, the effect of theaflavin has been studied in colon cancer cell line (HCT-116) and EAC-induced solid tumors in mice. It was found that theaflavin prevented cell proliferation and inhibited tumor progression as well. In silico study showed that theaflavin interacted with DNMT1 and DNMT3a enzymes and blocked their activity. Theaflavin also decreased DNMT activity In Vitro and In Vivo as evident from the DNMT activity assay. Results of immunohistochemistry revealed that theaflavin reduced DNMT expression in the tumors of mice. Taken together, our findings showed that theaflavin has a potential role as a DNMT inhibitor in HCT-116 cell line and EAC induced solid tumors in mice. © 2020 Taylor & Francis Group, LLC.

Nutrition and Cancer

Theaflavin-Containing Black Tea Extract: A Potential DNA Methyltransferase Inhibitor in Human Colon Cancer Cells and Ehrlich Ascites Carcinoma-Induced Solid Tumors in Mice

The surface protein of influenza virus, neuraminidase (NA), is believed to play a critical role in the release of new viral particle and thus spreads infection. Hence it has been considered as a possible drug target for influenza A virus infection. Despite the number of available drugs for influenza infection, the emergence of novel mutants has embellished more resistance to potent NA inhibitor. Therefore, in the present study an attempt has been made to discover potent inhibitors from ASINEX library of 467802 molecules through e-pharmacophore based virtual screening strategy. The results from our analysis along with available experimental evidences comprehend that BAS04358434 could be used as a promising candidate for NA inhibition. Moreover, the hit compound showed potent inhibitory activity against all the mutant structures considered in our analysis. Overall, we speculate that the outcomes of this research are of substantial prominence in the rational designing of novel NA inhibitors. © 2020 Inderscience Enterprises Ltd.. All rights reserved.