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

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. It has been recognized as a valid drug target for anti-influenza therapy. Despite the number of available approved drugs for the influenza infection treatment, the emergence of resistant variants with novel mutations are the foremost challenges for the currently used NA inhibitors. Thus, the current investigation was carried out to ascertain potent inhibitors using computational strategies such as e-pharmacophore based virtual screening and docking approach. A three-dimensional e-pharmacophore hypothesis was generated based on the chemical features of complexes of the drugs and NA protein using PHASE module of Schrödinger suite. The generated hypothesis consisted of one hydrogen bond acceptor (A), two hydrogen bond donors (D), one negatively charged group (N) and one aromatic ring (R), ADDNR. The hypothesis was further evaluated for its integrity using enrichment analysis and used to filter out molecules with similar pharmacophoric features from approved, investigational and experimental subsets of DrugBank and ZINC database. In addition, ligand filtration was performed to curb down the molecules to an efficient collection of hit molecules by using Lipinski “rule of five and ADME analysis by using Qikprop module. Overall, the results from our analysis suggest that compound lisinopril and formoterol could serve as potent antiviral compounds for the treatment of influenza A virus infection. It is worth mentioning that the results correlate well with literature evidences.

VIT Unitversity

School of Bio Sciences and Technology

Vellore Campus

Journal of Theoretical and Computational Chemistry

E-pharmacophore hypothesis strategy to discover potent inhibitor for influenza treatment

Vitamin deficiency arises when the dietary intake of essential vitamins is too low. Insufficient levels of vitamin weaken the body and induce diseases. Although the dietary intake of essential vitamins has increased through food fortification, there are still major issues of vitamin deficiency. Moreover, consumption of vitamins in classical food supplements presents drawbacks such as poor bioavailability and low stability, notably in the gastrointestinal tract conditions. To overcome such issues, vitamin nanoemulsions have been recently developed. Here, we review the design of vitamin nanoemulsions with various oils to meet specific needs; actual research and markets for vitamin nanoemulsions; and techniques for nanoemulsion characterization. © 2019, Springer Nature Switzerland AG.

World University root node

Environmental Chemistry Letters

Food-grade nanoencapsulation of vitamins

GATA3 is a transcription factor, known to regulate the transcriptional network and several pathways using two zinc fingers. Its mutation is associated with a higher risk of breast cancer. The molecular mechanisms of these mutations are poorly understood. It recognizes -GATA- sites on the DNA, using its two zinc fingers ZnFn1 and ZnFn2. Mutations in ZnFn2 have been studied in the past and well known but recently ZnFn1 mutations are also being reported very frequently in breast cancer patients and there is very less knowledge available regarding the binding modes and mechanism. Here, we have investigated the structural and functional impact of GATA3 mutation M294K on the DNA-binding property. The structure was obtained and mutation was induced before subjecting it to the molecular docking followed by MD simulation. Our findings indicate that the somatic mutation M294K, reported in the GATA3 gene destabilizes the unbound structure but, when it forms the DNA-complex, its overall structural stability is restored by the wrapping architecture of ZnFn2 around the DNA in the palindromic region, leading to the enhanced kinetic stability. The mutation not only affects the ZnFn1 region alone but also influences the whole complex by inducing the conformational changes in the linker region between the two zinc fingers, bringing the two zinc fingers to closer proximity representing the flexibility in binding sites. Our findings provide a better understanding of ZnFn1 mutations and the possibility of a different strategy to target these genes for their clinical relevance.Communicated by Ramaswamy H. Sarma.

Journal of Biomolecular Structure and Dynamics

Breast cancer mutation in GATA3 zinc finger 1 induces conformational changes leading to the closer binding of ZnFn2 with a wrapping architecture

Analytical Biochemistry

Extraction methods and computational approaches for evaluation of antimicrobial compounds from Capparis zeylanica L

Nano-structured hydrogen titanate and sodium hydrogen titanate layers were formed when Ti metal was treated with H 2 O 2 and NaOH solutions, respectively. The chemically treated Ti metals upon subsequent treatment with Ca(NO 3 ) 2 and CaCl 2 solutions, resulted in incorporation of Ca 2+ ions into the nano-structured titanate layer. Thus formed nano-structured titanate layers containing Ca 2+ ions when subjected to heat treatment, forms anatase and calcium titanate-rutile phases, respectively. In vitro apatite-forming ability in simulated body fluid (SBF) was positive for H 2 O 2 -Ca and heat-treated Ti metal in contrast to NaOH-Ca and heat treatment. Formation of anatase phase together with Ca 2+ ion release into SBF was found to be the key driving force for such a high bioactivity of Ca 2+ containing H 2 O 2 treated Ti metal on contrary to NaOH and heat treatment. This study provides a new insight into the factors accelerating the bioactivity of Ti metals during various chemical and thermal treatments, which further aid and abet to design dental and orthopaedic implants with high bone-bonding ability. © 2019 Elsevier B.V.

Department of Mathematics

School of Advanced Sciences

Materials Science and Engineering: C

Role of calcium ions in defining the bioactivity of surface modified Ti metal

Staphylococcus aureus infection is a healthcare problem to mankind for a considerable period of time. Once when it enters the bloodstream of an individual, it may potentially result in life-threatening conditions. The resistance of S. aureus to various drugs such as penicillin, methicillin, gentamicin, erythromycin, and tetracycline have been well documented. Presently vancomycin is the drug of choice for methicillin resistant S. aureus. Scientists believe that S. aureus would completely develop resistance to vancomycin as well. Therefore there is a commensurate need to develop a drug to replace vancomycin. In the current study, we have focussed on FtsA, an important and vital cell division protein, which is found only in S. aureus and in other prokaryotic cells. We have carried out virtual screening process for FtsA against ZINC database, the best hit molecules obtained from the preliminary docking studies were subjected to SYBYL X 2.0 docking. The molecules ZINC74432848, ZINC37769607, and ZINC96896268 displayed the highest C-score value of 4.89, 4.49, and 4.22, respectively. The top ranked molecule ZINC74432848 was observed to form 4 hydrogen bonds with FtsA. The simulation study reveals the greater stability of the FtsA-ZINC74432848 complex. If the in vitro and in vivo study turns out affirmative, then ZINC74432848 could be developed as a potent drug for FtsA. © 2018 Wiley Periodicals, Inc.

Department of Bio-Sciences

Journal of Cellular Biochemistry

FtsA as a cidal target forStaphylococcus aureus: Molecular docking and dynamics studies

Streptozocin (STZ) is a broad range antibiotic, highly genotoxic, antineoplastic and hyperglycemic. HSA is the most abundant protein in physiology and it binds to almost all exogenic and endogenic ligands, including drugs. STZ-induced <a href="https://www.sciencedirect.com/topics/biochemistry-genetics-and-molecular-biology/quenching-fluorescence">fluorescence quenching</a> of HSA has been done at pH 7.4, pH 3.5 and at pH 7.4 with 4.5 M urea at temperatures 286 K, 291 K, and 306 K. Ksv found to be 103 M−1, <a href="https://www.sciencedirect.com/topics/biochemistry-genetics-and-molecular-biology/binding-affinity">binding constant</a> 1.5X103M−1 and binding sites ~1. But, Ksv for HSA and glucopyranose interaction was found lesser than that of HSA-STZ binding. Binding of STZ/glucopyranose on HSA seems to result in complex formation as calculated Kq &gt; 1010 M−1 s−1. The number of binding sites, binding constants, and binding energies were increased with temperature. The ΔG0, ΔH0, and ΔS0 for HSA-STZ interaction were found to be −17.7 × 103 J·mol−1; 2.34 × 105 J·mol−1 and 841 JK−1 mol−1 respectively at pH 7.4 and 291 K. The comparative bindings of N, F and I states of HSA with STZ and their <a href="https://www.sciencedirect.com/topics/biochemistry-genetics-and-molecular-biology/docking-molecular">molecular docking</a> analyses indicate that IIIA-B junction (i.e., inter-helix h6DOM3-h7DOM3) is the probable binding site, a locus close to fatty acid binding site-5. These results could be useful for therapeutic and analytical exploitation of STZ, as <a href="https://www.sciencedirect.com/topics/biochemistry-genetics-and-molecular-biology/albumin">albumin</a> used as the vehicle for drug delivery.

Centre for Bio-Separation and Technology

International Journal of Biological Macromolecules

Streptozocin; a GLUT2 binding drug, interacts with human serum albumin at loci h6DOM3-h7DOM3

The clinical outcomes in patients with non-small cell lung cancer have improved, as a result of anaplastic lymphoma kinase (ALK) inhibition. Therefore in the current study, substantial effort has been made to identify ALK inhibitors through systematic virtual screening experiment consisting of e-pharmacophore and pharmacophore perception techniques. Initially, a pharmacophore model (AAAHP.193) and an e-pharmacophore model (DDRRR) encompassing the whole dataset of 12 known ALK inhibitors were developed. The hypotheses could retrieve effective compounds from DrugBank database (8621 molecules), which were then subjected to molecular docking and ADME prediction. These approaches resulted in the identification of five hits, namely, nebivolol, HDY, D42, 796, and LZE having higher Glide docking scores and promising ADME properties with augmented CNS involvement. Moreover, molecular dynamics simulations were performed to validate the inhibitory activity of the hit compounds, and density functional theory calculations were carried out to scrutinize the chemical reactivity of the hits. Subsequent interaction and scaffold analysis identified prominent interactions of the hits with ALK kinase domain and scaffolds with anti-tumor activity against lung cancer cell lines. We strongly believe that the study provides an outlook for the sighting of novel and potent ALK inhibitors in the near future.

Discovery of novel anaplastic lymphoma kinase inhibitors: Structure and energy-based pharmacophore strategy

Hydroxyapatite (HAp) is a major mineral component of bones which has excellent bioactivity and biocompatibility making it suitable for various biomedical applications. However, the chemical composition of HAp varies from that of native bones in its Ca/P ratio and with respect to other trace elements. Therefore, when compared to HAp the development of bone-like apatite is of great importance for bone and dental applications. Most of the protocols use Tris hydroxyl amino methane for the preparation of SBF which is expensive. In this study, we have made an attempt to synthesize the bone-like apatite in within a shorter duration (6hrs), without adding tris in SBF, while at the same time, using CaCl 2 as a calcium precursor and Na 2 HPO 4 as a phosphate precursor. The physiochemical properties of the synthesized bone-like apatite were studied. X-Ray diffraction, Fourier transform infrared spectroscopy, scanning electron microscopy, transmission electron microscopy, and thermal analysis were used to verify our results. © 2017, © 2017 Informa UK Limited, trading as Taylor &amp; Francis Group.

Materials Research Innovations

Rapid and economic synthesis of bone like apatite using simulated body fluid (SBF)

Biosynthesis of nanoparticles using microorganism is widely used in biological applications due to its eco-friendly nature and lower cost. The present study aimed to investigate the yeast, Candida albicans for the synthesis of nano cadmium sulfide is a semiconductor nanoparticle. The yeast synthesized nanoparticles tested for its spectroscopic and microscopic characters. The peak at 420 nm identified by UV-Vis spectrophotometer confirms the Cadmium sulfide (CdS) nanoparticles synthesis preliminarily. Further, the nanoparticles were characterized using X-ray diffraction assay, scanning electron microscope, and elemental dispersive analysis. Finally, the synthesized Cadmium sulfide (CdS) nanoparticles were tested for its antibacterial activity against disease-causing pathogens such as Salmonella typhi and Staphylococcus aureus. The maximum zone of inhibition shows 15mm at the concentration of 100µl of CdS nanoparticle. Thus a promising antibacterial activity of yeast mediated synthesized Cadmium sulfide (CdS) nanoparticles was described.

Department of Commerce

School of Social Sciences & Languages

International Journal of Research in Pharmaceutical Sciences

Preparation of yeast mediated semiconductor nanoparticles by Candida albicans and its bactericidal potential against Salmonella typhi and Staphylococcus aureus