Growth Performance of the Reciprocal Hybrids of Clarias gariepinus (Burchell, 1822) and Heterobranchus bidorsalis (Valenciennes, 1840)

Abstract: An experiment was conducted to determine the survival rate, fertilization rate, growth performance and feed utilization of the reciprocal hybrids of Clarias gariepinus and Heterobranchus, bidorsalis. Two genetic crosses were made: C. gariepinus& x H. bidorsalis% (clariabranchus) and H. bidorsalis& x C. gariepinus% (heteroclarias). The experiment was divided into two phases; artificial propagation of the fish species using synthetic hormone and rearing the fry for 14 days; and rearing the 14 days old fry for 35 days. In the first phase of the experiment, survival of frys were estimated in each experimental unit (genetic cross) while in the second phase, growth and nutrient utilization were investigated. The result revealed that the highest %fertilization, hatching rate and %survival occurred in H. bidorsalis& x C. gariepinus% (heteroclarias) and the differences were significant (p<0.05). Percentage weight gain and specific growth rate were significantly (p<0.05) higher in clariabranchus than heteroclarias. Based on the result of this study, reciprocal hybrids of Clarias gariepinus and Heterobranchus, bidorsalis is recommended for commercial aquacultural practices

Drug design and in-silico study of 2-alkoxylatedquinoline-3-carbaldehyde compounds: Inhibitors of Mycobacterium tuberculosis

Tuberculosis (TB) caused by Mycobacterium tuberculosis (MTB) is a deadly communicable disease that frequently affects the lungs. Current treatment protocols are bedeviled by extensive drug-resistant (XDR) and the evolution of multidrug-resistant (MDR-TB) strains. Virtual in-silico drug discovery tools were used to investigate thirty-two hypothetical 2-alkoxylatedquinoline-3-carbaldehyde compounds for screening against ten different diseases proteins based on drug-likeness, oral bioavailability, pharmacokinetics, global chemical reactivity and their theoretical binding affinities. Their chemical structures were optimized at the density functional theory (DFT) using Becke's three-parameter exchange functional with Lee–Yang–Parr correlation function (B3LYP) and the triple zeta basis set 6–311 in a vacuum using Gaussian 09 W software. Docking study using Pyrx and Discovery studio. Fourteen compounds; 4 - 6, 12 – 14, 19 – 22 and 27–30 complied with the established drug-likeness rules, however, five compounds 12, 13, 27, 28 and 29 exhibited no significant toxicity. Structural activity relationship revealed that shorter (n  5) alkyloxyl substituents at position-2 of the quinoline moiety reduces drug-likeness and increases toxicity. Individually, the binding energies obtained were (-8.9 kcal/ mole) against malaria for compound 12 and (-8.2 kcal/mole) against the diabetes for compound 29, both highest for the ten diseases investigated. Mycobacterium Tuberculosis proteins investigated. Molecular dynamics also confirms that 12 and 27 binds very well in the active pocket of Mycobacterium tuberculosis and calculated total free binding energy from MMPBSA is -97.53 ± 2.47 and -58.62 ± 2.94 kJ/mol respectively. The five lead compounds all had binding energies higher than the reference tuberculosis drugs; Isoniazid and Ethambutanol

Computational chemistry: applications and new technologies/ edted by Ponnadurai Ramasami.

Includes bibliographical references and index.Computational Chemistry serves as a complement to experimental chemistry where the tools are limited. Using computational programs to solve advanced problems is widely used in the design and analysis of for example new molecules, surfaces, drugs and materials. This book will present novel innovations in the field, with real-life examples of where computational technologies serves as an indispensible tool.Corresponding authors -- 1. Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations -- 2. Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering -- 3. Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor - complete density functional theory (DFT), TDDFT and nonlinear optical study -- 4. Comparative studies of excited state intramolecular proton transfer (ESIPT) and azohydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study -- 5. Theoretical examination of efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells -- 6. Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90 -- 7. Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes -- 8. Review of research of nanocomposites based on graphene quantum dots -- 9. A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine -- 10. Synthesis, characterization and computational studies of 1,3-bis[(E)-furan-2-yl)methylene]urea and 1,3-bis[(E)-furan-2-yl)methylene]thiourea -- 11. Computational studies of biologically active alkaloids of plant origin: an overview -- 12. Investigating the biological actions of some Schiff bases using density functional theory study -- 13. Molecular mechanics approaches for rational drug design: forcefields and solvation models -- Index.1 online resource (xiv, 260 pages)