S. Durdagi

DIFFERENTIAL SCANNING CALORIMETRY: A SUITABLE METHODOLOGY TO PROBLEM THE BINDING PROPERTIES OF BCL-2 INHIBITORS

This study evaluates the binding constants of nine BCL-2 inhibitors using DSC, showing agreement with prior biological assays and simulations, and suggests DSC's utility in high-throughput drug screening.

Investigating the Effect of GLU283 Protonation State on the Conformational Heterogeneity of CCR5 by Molecular Dynamics Simulations

This study uses molecular dynamics simulations to show that the protonation state of GLU2837.39 in CCR5 affects its conformational changes when bound to GP120 or MRV.

Dynamic Structure-based Pharmacophore Models for Virtual Screening of Small Molecule Libraries Targeting the YB-1

This study develops dynamic structure-based pharmacophore models for virtual screening of small molecule libraries targeting YB-1, improving upon static models by capturing binding dynamics.

Rapid and Efficient Ambient Temperature X-ray Crystal Structure Determination at Turkish Light Source

The paper introduces a plate-reader module for rapid ambient temperature X-ray crystallography at a home source and reports the first lysozyme structure determined at Turkish DeLight.

Cryogenic X-ray crystallographic studies of biomacromolecules at Turkish Light Source: Turkish DeLight

The paper describes the setup and application of a new X-ray crystallography facility in Turkey for structural analysis of biomacromolecules using lysozyme as a model.

Evolutionary association of receptor-wide amino acids with G protein coupling selectivity in aminergic GPCRs

The paper identifies conserved residues and molecular switches that determine G protein coupling selectivity in aminergic GPCRs through phylogenetic analysis and molecular dynamics simulations.

Molecular simulations reveal the impact of RAMP1 on ligand binding and dynamics of CGRPR heterodimer

The paper uses molecular simulations to study how RAMP1 affects ligand binding and dynamics in the CGRPR heterodimer, revealing its role in stabilizing the orthosteric binding pocket.

The neutralization effect of Montelukast on SARS-CoV-2 is shown by multiscale in silico simulations and combined in vitro studies

This paper shows Montelukast inhibits SARS-CoV-2 by targeting both Spike/ACE2 and main protease through in silico and in vitro studies.

Target-driven design of a coumarinyl chalcone scaffold based novel EF2 Kinase inhibitor suppresses breast cancer growth in vivo

The paper designs a coumarinyl chalcone scaffold-based inhibitor of eEF-2K, showing in vitro and in vivo efficacy against breast cancer.

Near-Physiological-Temperature Serial Femtosecond X-ray Crystallography Reveals Novel Conformations of SARS-CoV-2 Main Protease Active Site for Improved Drug Repurposing

The paper determines two apo structures of SARS-CoV-2 main protease at near-physiological temperature using SFX and uses molecular simulations to analyze inhibitor binding for drug repurposing.