Density functional theory calculations of electronic properties and bioactivity of natural macromolecule N-β-D-Glucopyranosyl Vincosamide (C32H40N2O14) showing activity against the diabetic mellitus and prediction of its derivative

61-79Optimized structure, (NMR, UV-Vis and IR) spectral characteristics, highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), molecular electrostatic potential surface (MESP), global reactivity descriptors using density functional theory (DFT) approach; the non-linear optical (NLO) properties, local reactivity descriptors and natural bond orbital (NBO) analysis using Multi layer ONIOM model have been studied on the title molecule which is a reported plant-derived  showing activity against diabetic mellitus and its derivative namely  N,alpha-L-rhamnopyranosyl Vincosamide has also been predicted. The result shows that self consistent field energy at its optimized geometry is -1509756.99 kcal/mol, peak value of IR active vibration at 1134 cm-1, theoretical (1H&13C) NMR chemical shifts along with UV-visible absorption peak observed at 289.60 nm are in good agreement with their experimental counterparts and the first order hyperpolarizability is 21029.66×10-33esu which is 61.26 times greater than that of Urea revealing that this molecule is viable for NLO applications. The HOMO- LUMO energy gap is reasonably small ≈-0.14194a.u which makes this molecule soft for chemical reaction. Its MESP surface has been found to be reactive site suited for drug activity wherein the electrophilic region is located around 23O-atom. Local reactivity descriptors reveal that the 24C-atom of ring in title molecule is more prone to the electrophilic attack. NBO analysis indicates that donor level (O23) π →π*(C18-N22) acceptor level interaction corresponds to the highest stabilization energy E(2)≈ 24.47 Kcal/mol associated with electron delocalization. A comparative report of the free energy of binding of the title molecule and its predicted derivative with the various protein receptors calculated via molecular docking approach has also been presented in this paper. The present study forms the theoretical basis for exploring the bioactivity and predicting the derived-structure of natural biomolecules using quantum chemical computations

In silico screening of some naturally occurring bioactive compounds predicts potential inhibitors against SARS-COV-2 (COVID-19) protease

The reports pertaining to the mitigation and treatment of the COVID-19 pandemic are still lacking. Compatibility of the natural products and availability of the modern computational techniques motivated us to carry out In Silico investigations on some bioactive natural compounds reportedly found in the fruits and leaves of Anthocephalus Cadamba commonly known as Kadam or Kadamb Tree, aiming to predict the potential inhibitors against the aforesaid virus. Having modeled the ground state ligand structure of the nine natural compounds applying density functional theory at B3LYP/631+G (d, p) level, we have performed their molecular docking with SARS-COV-2 protease to calculate the binding affinity as well as to screen the binding at S-protein site during ligand-protein interactions. Out of these nine studied naturally occurring compounds; Oleanic Acid has been appeared to be a potential inhibitor for COVID-19 followed by Ursolic Acid, Iso-Vallesiachotamine, Vallesiachotamine, Cadambine, Vincosamide-N-Oxide, Isodihydroamino-cadambine, Pentyle Ester of Chlorogenic Acid and D-Myo-Inositol. Hence, these bioactive natural compounds or their structural analogs may be explored as an anti-COVID-19 drug agents. The solubility and solvent-effect related to the phytochemicals may be the point of concern. In vivo investigations on these proposed natural compounds or their structural analogs are invited for designing and developing the potential medicine/vaccine for the treatment of COVID-19 pandemic

Factors Associated with Revision Surgery after Internal Fixation of Hip Fractures

Background: Femoral neck fractures are associated with high rates of revision surgery after management with internal fixation. Using data from the Fixation using Alternative Implants for the Treatment of Hip fractures (FAITH) trial evaluating methods of internal fixation in patients with femoral neck fractures, we investigated associations between baseline and surgical factors and the need for revision surgery to promote healing, relieve pain, treat infection or improve function over 24 months postsurgery. Additionally, we investigated factors associated with (1) hardware removal and (2) implant exchange from cancellous screws (CS) or sliding hip screw (SHS) to total hip arthroplasty, hemiarthroplasty, or another internal fixation device. Methods: We identified 15 potential factors a priori that may be associated with revision surgery, 7 with hardware removal, and 14 with implant exchange. We used multivariable Cox proportional hazards analyses in our investigation. Results: Factors associated with increased risk of revision surgery included: female sex, [hazard ratio (HR) 1.79, 95% confidence interval (CI) 1.25-2.50; P = 0.001], higher body mass index (fo

Survey: Design and of a Reconfigurable Arbiter Using AMBA

The SOC design paradigm relies on well-defined interfaces and reuse of intellectual property (IP).Because more and more IPs are integrated into the design platform, the amount of communication between the IPs is on the increase and becomes the source of the performance bottlenecks. The arbiter plays a very important role to manage the resource sharing on the SOC platform. This paper presents a reconfigurable arbiter with various combinations of arbitration algorithms. The performance analysis for the various combinations of the arbitration algorithms under different traffic loads is simulated. The reconfigurable arbiter was implemented by FPGA and synthesized by Synopsys Design Complier with a TSMC 0.18 μm cell library. In addition, the power analysis of the reconfigurable arbiter at various arbitration states is reported. Bus-based system-on-chip (SoC) design becomes the major integration methods for shorting design cycle and time-to market, thus how to verify IP functionality on bus protocol is challenge. Traditional simulation-based bus protocol monitor scan check bus signals obey bus protocol or not, but they often lack of efficient debugging mechanisms .We propose a rule based bus protocol checker, it contain ns 73 related bus protocol rules to check bus signal behavior, and two corresponding debugging mechanism to shorten debugging times. Error reference table can summarize design under tests (DUTs) have been violated; Windowed trace buffer can capture multiple errors’ history data that helps designer debug efficientlyKeywords: Arbiter, Reconfigurable, System-on-chip, Arbitration Algorithm, FPGA, AMB

Improvement of solanaceous vegetables for nutritional attributes: A review

Abstract Solanaceous vegetables play a significant role in human nutrition especially as sources of vitamins like vitamin C, A, E, thiamine, niacin, pyridoxine, folacin, minerals and dietry fibre. Besides supplying many nutrients, vegetables provide variety to the diet and make the food attractive by their colour, texture and flavor. They termed as Protective Foods as they are rich in minerals, vitamins and phytonutrients. Traditionally, crop improvement programmes have been focused on yield and disease resistance with limited emphasis on nutritional attributes. However, major antioxidants supplying from solanaceous vegetables like as depends upon their acceptance by the consumers. Nutritional attributes is an essential component of economic yield as it determines the suitability of plant product for various uses and therefore, it is an integral part of plant breeding (Singh, 2004). In tomato, total soluble solids, acidity, ascorbic acid, carotenoids, lycopene, vitamin C content, reducing sugar and dry matter content inherited Non additive and over dominanc

Environmental applications using graphene composites: water remediation and gas adsorption

This review deals with wide-ranging environmental studies of graphene-based materials on the adsorption of hazardous materials and photocatalytic degradation of pollutants for water remediation and the physisorption, chemisorption, reactive adsorption, and separation for gas storage. The environmental and biological toxicity of graphene, which is an important issue if graphene composites are to be applied in environmental remediation, is also addressed.close663