Open Access. Powered by Scholars. Published by Universities.®
- Discipline
Articles 1 - 4 of 4
Full-Text Articles in Computational Chemistry
Fluorescence Spectroscopic And Molecular Modelling Studies On The Molecular Interaction Mechanism Of Bromodeoxyuridine With Human Serum Albumin, Amira Adlin Roslan
Fluorescence Spectroscopic And Molecular Modelling Studies On The Molecular Interaction Mechanism Of Bromodeoxyuridine With Human Serum Albumin, Amira Adlin Roslan
Student Works (2020-2029)
The interaction of a nucleoside analogue, bromodeoxyuridine (BrdU) with human serum albumin (HSA) was studied to investigate the binding phenomenon and analyze the protein conformation upon BrdU binding. Multiple spectroscopic techniques, viz. intrinsic and three-dimensional (3-D) fluorescence, ultraviolet-visible (UV-Vis) absorption and circular dichroism (CD) spectroscopy along with molecular docking were used. A decrease in the Stern-Volmer constant (Ksv) with the increase in temperature suggested BrdU-induced quenching of protein fluorescence as static quenching and thus implied BrdU−HSA complex formation. This was also supported by UV-Vis absorption spectral results, showing hyperchromism in the absorption spectrum of HSA upon BrdU addition. Intermediate binding …
Identification Of Peptide Sequence To Block Dengue Virus Transmission Into Cells Via In Silico And In Vitro Assays, Arumugam Aathe Cangaree
Identification Of Peptide Sequence To Block Dengue Virus Transmission Into Cells Via In Silico And In Vitro Assays, Arumugam Aathe Cangaree
Student Works (2020-2029)
Dengue virus (DV) infection has become main public wellbeing concerns, affecting approximately 390 million people worldwide. This fact was reported by the World Health Organization. Yet, there is no commercial antiviral treatment for DV infection. Therefore, the development of potent and non-toxic anti-DV, as a complement for the existing treatment strategies, are urgently needed. Herein, we investigate a series of low molecular weight peptides inhibitors by aiming the cellular entry process as the promising approach to block DV infection. The peptides were designed based on previously reported peptide sequence, DN58opt (TWWCFYFCRRHHPFWFFYRHN), to identify minimal effective inhibitory sequence via molecular docking …
Integrated In Silico Techniques For Mechanism Studies Of Antiviral And Antidiabetic Compounds, Mohd Isa Diyana
Integrated In Silico Techniques For Mechanism Studies Of Antiviral And Antidiabetic Compounds, Mohd Isa Diyana
Student Works (2020-2029)
Discovery and development of drug is an iterative process that involves identification of target and leads discovery, lead optimization and pre-clinical of biological profile and is continued until the drugs are eligible to be tested in the clinical phase. Computer-aided drug design (CADD) is an efficient way to overcome the demands of cost, time consumption and drug validation. CADD utilizes in silico technique approaches such as molecular docking to understand their binding pattern and affinity with the target protein and molecular dynamic (MD) simulations to provide an atomic view of the dynamic behavior and stability of bioactive compound inside the …
Molecular Dynamics Simulations Of Phase Behaviour And Structural Studies Of Guanidinium Triflate Ionic Liquid And Its Mixture With Water And N-Methyldiethanolamine For Carbon Dioxide Removal, Naimah Haron
Student Works (2020-2029)
Molecular dynamics (MDs) simulations with an all-atom force field have been carried out to understand the phase equilibrium behaviour of aqueous guanidinium triflate [gua][OTf] ionic liquid (IL) (binary system) at 440.15 K, as well as the phase equilibrium behaviour of N-methyl diethanolamine (MDEA) with aqueous [gua][OTf] IL (ternary system) at 298.15 K. This work further elaborated the understanding of absorption mechanism of carbon dioxide (CO2) into ternary system at 298.15 K. For binary system, the simulations measured changes in different physical properties such as density, structural, bonding properties (radial distribution function (RDF)), water clustering and hydrogen bonding) and dynamic property …