Carbohydrate-Based Derivatives Act as Potential Antimicrobial and Influenza Virus Inhibitors: In vitro and In silico Approaches | Chapter 3 | Chemistry and Biochemistry: Research Progress Vol. 9

 

A wide range of carbohydrate-derived drugs are currently utilised worldwide as antifungal, antibacterial and anticancer drugs. In this context, our research group focused on designing and synthesising new derivatives of methyl α-D-mannopyranoside (1, MDM) and exploring its antiviral and antibacterial properties through both experimental and computational approaches.

 

Seven MDM derivatives (2–7) were synthesised via selective acylation and fully characterised using spectroscopic techniques. In vitro antibacterial activity was evaluated by MIC and MBC assays, while in silico analyses included PASS prediction, density functional theory calculations, molecular docking, and molecular dynamics simulations against influenza A neuraminidase (H1N1, PDB ID: 7XGC). Compounds 3 and 5 exhibited the most significant antibacterial activity against both Gram-positive and Gram-negative strains, with compound 5 showing superior MIC and MBC values. Computational studies revealed favourable electronic properties for the active compounds. Docking and molecular dynamics analyses identified compounds 6 and 7 as the most potent neuraminidase binders, forming stable interactions with key catalytic residues commonly involved in known neuraminidase inhibitors. The combined in vitro and in silico findings highlight acylated MDM derivatives as promising dual-action antibacterial and antiviral scaffolds, with compound 5 emerging as a potential antibacterial lead and compounds 6 and 7 as promising candidates for anti-influenza drug development.

 

 

Author(s) Details

 

Sarkar M. A. Kawsar
Department of Chemistry, Faculty of Science, University of Chittagong, Chittagong-4331, Bangladesh.

 

Md. Farhan Labib
Department of Chemistry, Faculty of Science, University of Chittagong, Chittagong-4331, Bangladesh.

 

S. M. Sajid Hasan Shammo
Department of Chemistry, Faculty of Science, University of Chittagong, Chittagong-4331, Bangladesh.

 

Nazia Islam
Department of Chemistry, Faculty of Science, University of Chittagong, Chittagong-4331, Bangladesh.

 

Please see the book here :- https://doi.org/10.9734/bpi/cbrp/v9/6927

Computational Evaluation of Methyl \(\alpha\)-D-Glucopyranoside Derivatives as Antibacterial Agents Targeting Bacillus subtilis HmoB|Chapter 4 | Recent Developments in Chemistry and Biochemistry Research Vol. 5

 

Carbohydrates are the most abundant macromolecules among the organic substances present in living organisms on Earth. Monosaccharide derivatives are essential in biological chemistry because of their ability to inhibit bacterial infections and produce physiologically active molecules. Designing innovative antibacterial medicines with new structural scaffolds to treat drug-resistant microorganisms is a pressing issue. This study aimed to determine the binding affinity of previously synthesized methyl \(\alpha\)-D-glucopyranoside (MDGP) derivatives by molecular docking and molecular dynamics, as well as their physicochemical and pharmacokinetic features. B3LYP/3-21G was utilized to perform density functional theory (DFT) calculations on the MDGP derivatives and to determine the partial atomic charge and molecular electrostatic potential (MEP). The antibacterial effects of the proposed derivatives were assessed using AutoDock's molecular docking investigation with Bacillus subtilis HmoB haem oxygenase. The binding affinity according to the molecular docking score for Derivatives 8-10 (-10.11, -10.41, and -12.20 kcal/mol) against the bacterial pathogen B. subtilis HmoB indicates that these derivatives are potential antibacterial agents. Furthermore, a 100-ns molecular dynamics simulation confirmed the stable conformation and binding behavior of the MDGP derivatives in a stimulating environment. Furthermore, in an in silico ADMET analysis, the toxicity and bioactivity characteristics of MDGP and its derivatives were estimated to evaluate their safe uses and anticipate the need for further study of clinical phases as therapeutic molecules utilizing software and an online database. Our proposed novel MDGP derivatives may demonstrate first-rate and superior pharmacological properties in medicinal chemistry, providing valuable information for future studies on their biological activity. This research may reveal the chemical, thermal, biological, and pharmacokinetic properties of MDGP derivatives.

 

Author(s) Details

Sarkar M. A. Kawsar
Department of Chemistry, Faculty of Science, Laboratory of Carbohydrate and Nucleoside Chemistry (LCNC), University of Chittagong, Chittagong-4331, Bangladesh.

Md. Ahad Hossain
Department of Chemistry, Faculty of Science, Laboratory of Carbohydrate and Nucleoside Chemistry (LCNC), University of Chittagong, Chittagong-4331, Bangladesh.

 

Please see the book here:- https://doi.org/10.9734/bpi/rdcbr/v5/1284

Theoretical Study On Neutral Complexes M± (H2O) n | Book Publisher International

The evolution of quantum theory, molecular dynamics, the performance of optimization algorithms and the availability of high-performance computer power have made it possible to simulate the description of the stability of ions in solution and at the level of complexes. Our theoretical study at different ab initio levels is based on optimizing and simulating the different systems studied. This study has provided us with information on the structure, the number of hydration coordinates and the nature of the bonds of the neutral complexes and that the results found give an excellent agreement with the experimental values.

 

Author (s) Details

Fatma Benyettou
Department Science Technology, Applied Hydrology Laboratory, University Ain Temouchent, Bellabes Sidi Road, Po Box 284 Ain Temouchent (46000), Algeria.

 

Please see the book here: - https://doi.org/10.9734/bpi/mono/978-93-49473-26-3

Molecular Interpretation of Relaxation Processes in Amorphous Polymers Based on Data Far-Infrared and Raman Spectroscopy| Chapter 8 | New Frontiers in Physical Science Research Vol. 7

 The characteristics of polymers are largely controlled by microscopic mobility-torsional-vibrational and extreme-amplitude motion of atomic groups of macromolecules, that manifests itself in the form of λ, γ, β-entertainment transitions at temperatures beneath Tc and α-glass change at Tc. The stepwise "defrosting" of molecular motion is directly mirrored in the temperature changes in the characteristics of polymers. Despite a large number of studies of transitions, their common molecular devices remained unexplained just before recently. A succession of experimental works acted by the procedures of low-frequency Far-shade resembling such a color and Raman spectroscopy and generalizations made with the use of written data also fashioned it possible to resolve named task. The starting points for the microscopic interpretation of changes were estimates of potential barriers and units of motion, their corresponding with the traits of molecules and parameters of entertainment transitions. The experiments were completed activity in the spectral range 8-420 cm-1 (∼ 0.24-12.5 THz), including at hotness variation from 85 to 400K, on a expansive range of organic linear and cross-connected polymers, as well as oligomers and depressed molecular weight meanings. All the results presented in this place work show that low-frequency Infrared and Raman spectroscopy admits clarifying microscopic mechanisms of the relaxation changes in amorphous polymers and corroborating the relations of these processes with microscopic characteristics of polymers, to a degree the structure of a monomer unit, the union energy, the potential hurdle to internal rotation and thermodynamic chain stubbornness.

Author(s) Details:

V. A. Ryzhov,
Ioffe Physicotechnical Institute, Russian Academy of Sciences, Politekhnicheskaya ul. 26, St-Petersburg-194021, Russia.

Please see the link here: https://stm.bookpi.org/NFPSR-V7/article/view/9424

Crystal Defect on Melting Point of Nickel and Aluminum | Chapter 02 | Recent Trends in Chemical and Material Sciences Vol. 8

 Crystal defect is an imperfection in the regular geometrical arrangement of the atoms in a crystalline solid. Deformation of the solid, quick cooling from a high temperature, or high-energy radiation striking the solid cause these flaws. These defects in the solid can be found at single places, along lines, or across entire surfaces, and they affect the solid's physical, mechanical, electrical, and optical characteristics. As a result, in materials science, the temperature effects of crystal on noble metals like nickel and aluminium with planar and point defects are important. The semi empirical potential, which is based on the embedded atom method (EAM) to estimate melting point, was used to compute the energy per atom and lattice parameter. The effects of self, point defects, interstitial, and replacement have been obtained on melting point. The influence of low index (111), (112), (113), and (114) twin interfaces and twin formation energy on the melting point of Nickel and Aluminum has a high twin-forming energy with a low planar atomic density. The current twin interface results are acceptable in that all observed atomic relaxations are consistent with what a hard sphere model would predict. It has been observed that the presence of a defect (planer / point) decreases the melting point of metals in defect-free crystals with pointed melting points.

Author(S) Details

Sheheera Irfan
Department of Physics, Khwaja Fareed University of Engineering and Information Technology Rahim Yar Khan, Pakistan.

Zulfiqar Ali Shah
Department of Physics Allama Iqbal Open University, Islamabad, Pakistan.

Sidra Sabir
Department of Physics, Khwaja Fareed University of Engineering and Information Technology Rahim Yar Khan, Pakistan.

Syed Zafar Ilyas
Department of Physics Allama Iqbal Open University, Islamabad, Pakistan.

View Book:- https://stm.bookpi.org/RTCAMS-V8/article/view/6535

Determination of Thermal Diffusive Properties of Silver and Copper | Chapter 15 | Recent Trends in Chemical and Material Sciences Vol. 2

 Copper is used extensively in electrical power transmission, plumbing, cookware, and other applications because it is the most abundant and least expensive of the noble and precious metals, such as copper (Cu) island on silver (Ag) with good electrical and thermal conductivity. Silver's chemical stability and strong electrical conductivity are two of its most essential characteristics. Bulk Ag has supplanted less expensive non-noble metals like aluminium as a common material for high-quality reflectors of electromagnetic radiation in the visual range. Diffusion is carried out at three different temperatures: 300, 500, and 700 K. For Ag, the lattice parameter was estimated and compared to experimental results. It has been discovered that as the temperature rises, so does the rate of diffusion. 5.24 10112/s is the diffusion prefactor. The effective energy barrier and diffusion coefficient have Arrhenius plot offers the effective energy barrier value of 143.56 meV and diffusion prefactor value of 5.24 10112/s for 10-atom island, according to previous experimental and theoretical studies. In terms of the theoretical and practical work done so far, the diffusion coefficient and effective energy barrier values are in the same range as for the other islands. Near the island, cracks and dislocations have been discovered at 300 K. These conclusions, on the other hand, are consistent with recent discoveries based on ab-initio electron structure calculations.

Author (S) Details

Zulfiqar Ali Shah
Department of Physics, Khwaja Fareed University of Engineering and Information Technology Rahim Yar Khan, Pakistan.

Nimra Arshad
Department of Physics, Khwaja Fareed University of Engineering and Information Technology Rahim Yar Khan, Pakistan.

Sidra Sabir
Department of Physics, Khwaja Fareed University of Engineering and Information Technology Rahim Yar Khan, Pakistan.

View Book :- https://stm.bookpi.org/RTCAMS-V2/article/view/2916

Study on the Structure, Frequency Mode, and Dielectric Properties of Glycolic Acid in the Physiological Salt Solution by Molecular Dynamics | Chapter 10 | New Ideas Concerning Science and Technology Vol. 9

A molecular dynamics (MD) research on glycolic acid in physiological salt solution, which is a model of a biofuel cell, was carried out. Gaussian09 uses density functional theory to optimise the structure and charge distribution of glycolic acid in aqueous solution used in MD. The number of particles, strain, and temperature of the MD cell are all fixed in the NPT constant state. The water distribution around the molecules is used to detect the structure difference between glycolic acid and oxalic acid using pair distribution functions, gij(r), and frequency dependent diffusion coefficients, Di (v). Glycolic acid anion and oxalic acid anion have somewhat different transport properties, which may be due to structural differences. The anomalous dielectric constant of the solution, which is around 12 times that of water, has been determined, which can be due to the formation of ion pairs in the solution. This reality may be clarified by the solution's broad dipole moment formation, but further research will have to wait for a future review.

Author (s) Details
 
S. Matsunaga
National Institute of Technology, Nagaoka College, 940-8532 Nagaoka, Japan.

View Book :- https://stm.bookpi.org/NICST-V9/issue/view/56