the antidiuretic effect of arginine vasopressin (avp) is mediated by the vasopressin v2 receptor. the docking study of avp as a ligand to v2 receptor helps in identifying important amino acid residues that might be involved in avp binding for predicting the lowest free energy state of the protein complex. whereas previous researchers were not able to detect the exact site of the ligand-receptor...

most of the biological phenomena are influenced by intermolecular recognition and interaction. thus, understanding the thermodynamics of biomacromolecule ligand interaction is a very interesting area in biochemistry and biotechnology. one of the most powerful techniques to obtain precise information about the energetics of (bio) molecules binding to other biological macromolecules is isothermal...

in this study at first , an azo dye, 2,7- naphthalenediol, 2-[(4-bromophenyl)azo (bpand) as a ligand has been synthesized by addition of p-bromoaniline to the modified montomorillonite k10 clay. this ligand was characterized using 1h-nmr, uv-vis and ir spectroscopies. subsequently, its interaction with calf thymus deoxyribonucleicacid ,ct-dna was investigated in 5 mm phosphate buffer solution, ...

In this study at first , an azo dye, 2,7- naphthalenediol, 2-[(4-Bromophenyl)azo (BPAND) as a ligand has been synthesized by addition of p-Bromoaniline to the modified montomorillonite K10 clay. This ligand was characterized using 1H-NMR, UV-Vis and IR spectroscopies. Subsequently, its interaction with calf thymus deoxyribonucleicacid ,ct-DNA was investigated in 5 mM phosphate buffer solution, ...

a thermodynamic study on the interaction between zinc ion (zn2+) and human growth hormone(hgh) was studied at two temperatures of 27c and 37c in aqueous solution using an isothermal titrationcalorimetry. it was found that there is a set of three identical and non-interacting binding sites for zn2+ ions. the intrinsic dissociation equilibrium constant and the molar enthalpy of binding are 1.54...

this study aims to design some dual-target anticancer candidates, capable to act as an alkylating agent as well as a thymidylate synthase (ts) inhibitor. the designed scaffold is a combination of nucleobase, amino acid and aziridine structures. the candidates are docked into ts and three dna double strand structures and evaluated based on their binding interaction energies and ligand efficienci...

Human serum albumin (HSA) is the most abundant protein in the blood plasma. Molecular dynamics simulations of subdomain IIA of HSA and its complex with salicylic acid (SAL) were performed to investigate structural changes induced by the ligand binding. To estimate the binding affinity of SAL molecule to subdomains IB and IIA in HSA protein, binding free energies were calculated using the Molecu...

This study aims to design some dual-target anticancer candidates, capable to act as an alkylating agent as well as a thymidylate synthase (TS) inhibitor. The designed scaffold is a combination of nucleobase, amino acid and aziridine structures. The candidates are docked into TS and three DNA double strand structures and evaluated based on their binding interaction energies and ligand efficienci...