Handling equality constraints in evolutionary optimization

Over the last few decades several methods have been proposed for handling functional constraints while solving optimization problems using evolutionary algorithms (EAs). However, the presence of equality constraints makes the feasible space very small compared to the entire search space. As a consequence, the handling of equality constraints has long been a difficult issue for evolutionary optimization methods. This paper presents a Hybrid Evolutionary Algorithm (HEA) for solving optimization problems with both equality and inequality constraints. In HEA, we propose a new local search technique with special emphasis on equality constraints. The basic concept of the new technique is to reach a point on the equality constraint from the current position of an individual solution, and then explore on the constraint landscape. We believe this new concept will influence the future research direction for constrained optimization using population based algorithms. The proposed algorithm is tested on a set of standard benchmark problems. The results show that the proposed technique works very well on those benchmark problems.     

Prospect of Anterior Gradient 2 homodimer inhibition via repurposing FDA-approved drugs using structure-based virtual screening

Anterior Gradient 2 (AGR2) has recently been reported as a tumor biomarker in various cancers, i.e., breast, prostate and lung cancer. Predominantly, AGR2 exists as a homodimer via a dimerization domain (E60-K64); after it is self-dimerized, it helps FGF2 and VEGF to homo-dimerize and promotes the angiogenesis and the invasion of vascular endothelial cells and fibroblasts. Up till now, no small molecule has been discovered to inhibit the AGR2–AGR2 homodimer. Therefore, the present study was performed to prepare a validated 3D structure of AGR2 by homology modeling and discover a small molecule by screening the FDA-approved drugs library on AGR2 homodimer as a target protein. Thirteen different homology models of AGR2 were generated based on different templates which were narrowed down to 5 quality models sorted by their overall Z-scores. The top homology model based on PDB ID?=?3PH9 was selected having the best Z-score and was further assessed by Verify-3D, ERRAT and RAMPAGE analysis. Structure-based virtual screening narrowed down the large library of FDA-approved drugs to ten potential AGR2–AGR2 homodimer inhibitors having FRED score lower than ? 7.8 kcal/mol in which the top 5 drugs’ binding stability was counter-validated by molecular dynamic simulation. To sum up, the present study prepared a validated 3D structure of AGR2 and, for the first time reported the discovery of 5 FDA-approved drugs to inhibit AGR2–AGR2 homodimer by using structure-based virtual screening. Moreover, the binding of the top 5 hits with AGR2 was also validated by molecular dynamic simulation.

Graphic abstract

A validated 3D structure of Anterior Gradient 2 (AGR2) was prepared by homology modeling, which was used in virtual screening of FDA-approved drugs library for the discovery of prospective inhibitors of AGR2–AGR2 homodimer.

     

Heat pipes: progress in thermal performance enhancement for microelectronics

Journal of Thermal Analysis and Calorimetry - The aim of this study is to oversee the impact of various techniques on thermal performance of heat pipes and to comprehensively cover the progress...     

Single nucleon distribution based on shell-model and matrix ensemble theory

An expression for the density of single nucleons in a heavy spherical nucleus is derived using the shell-model and matrix ensembles. It is shown that the theoretical expression gives an excellent fit to the density of nucleons for the nucleus¹⁹⁷Au obtained usinge-scattering data.     

Exact generator coordinate wave functions for some simple hamiltonians

We obtain the superconformal transformation laws of theN=4 supersymmetric Yang-Mills theory and explicitly demonstrate the closure of the algebra.     

Synthesis,characterization and biological analysis of transition metal complexes with macro cyclic ligands derived from adipic acid,ethylenediamine with diethyloxalate and diethylmalonate

Macro-cyclic ligands from adipic acid, ethylenediamine with diethyloxalate and diethylmalonate and their respective metal complexes of Mn(II), Co(II), Ni(II), Cu(II), and Zn(II) with macro cyclic ligands (LO) and (LM) L [N,N′-bis(2-aminoethyl)hexanediamide] were synthesized successfully. These metal complexes were characterized by Fourier transform infrared, ultraviolet visible spectrometry, proton nuclear magnetic resonance spectroscopy, and mass Spectrometry, CHNS and thermogravimetric analysis. The elemental analysis confirms the structures for Mn(II), Co(II) and Ni(II) complexes similar to octahedral geometry, Cu(II) complexes as a square planar geometry and Zn(II) complexes in the tetrahedral geometry. The molar conductivities of all the metal complexes were taken in 10^?3 M DMSO, and values of all the metal complexes showed their electrolytic nature which indicates the presence of chloride ions. Thermal analysis supports as the metal complexes are thermally stable. The result of antimicrobial activity against various microorganisms confirms that the metal complexes are potent bactericides and fungicides than the ligand. Metal complexes of LO with Cu(II) and Zn(II) were found to be highly active against S. typhimurium than the complexes of LM.

Graphical abstract

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Estimation of Residual Nickel and Some Heavy Metals in Vanaspati Ghee

To convert vegetable edible oils into vanaspati ghee, nickel is used as a catalyst in the hydrogenation process. A simple and fast method for the trace level determination of nickel in ghee is reported. In this work different methods were applied for the extraction of residual nickel from ghee samples. Using toluene, benzene and carbon tetrachloride as organic solvents, an acid mixture was used for the extraction of nickel. Extracted nickel was quantified with atomic absorption and colorimetric methods. Among the organic solvents, toluene proved to be the best solvent mediating a 95% extraction of nickel from ghee samples. Nickel was extracted and determined in ten different brands of ghee and in all samples its amount was well above the permissible limit of WHO (0.2 μg/g). Other metals like lead, zinc, copper, and cadmium were also determined and their concentrations were found to be much below the WHO permissible limits.     

Ensemble average of an arbitrary number of pairs of different eigenvalues using Grassmann integration

An identity satisfied by the eigenvalues of a real-symmetric matrix and an integral representation of a determinant using Grassmann variables are used to show that the ensemble average ofS different pairs of eigenvalues of a GOE is given by (–1) ^S 2^{–S –1/2}(S+1/2).     

Regioselective synthesis of functionally congested biaryls through a novel C-C bond formation reaction

An expeditious synthesis of unsymmetrical biaryls functionalized with electron-withdrawing or -donating substituents is described and illustrated by the carbanion-induced ring transformation of 2H-pyran-2-ones with malononitrile in excellent yields.