Inhibitor trapping in N-myristoyltransferases as a mechanism for drug potency

DS Spassov, M Atanasova, I Doytchinova - International Journal of …, 2023 - mdpi.com
Predicting inhibitor potency is critical in drug design and development, yet it has remained
one of computational biology's biggest unresolved challenges. Here, we show that in the …

Virtual screening and hit selection of natural compounds as acetylcholinesterase inhibitors

M Atanasova, I Dimitrov, S Ivanov, B Georgiev… - Molecules, 2022 - mdpi.com
Acetylcholinesterase (AChE) is one of the classical targets in the treatment of Alzheimer's
disease (AD). Inhibition of AChE slows down the hydrolysis of acetycholine and increases …

Calculated hydration free energies become less accurate with increases in molecular weight

SM Ivanov - PLoS One, 2024 - journals.plos.org
In order for computer-aided drug design to fulfil its long held promise of delivering new
medicines faster and cheaper, extensive development and validation work must be done …

A bridging model of a water-triggered shape-memory effect in an amorphous polymer undergoing multiple glass transitions

J Shi, H Lu, YQ Fu - Journal of Physics D: Applied Physics, 2023 - iopscience.iop.org
Hydrothermally-driven shape memory polymers (SMPs) have been extensively studied due
to their advantage of having multiple response capabilities. In these SMPs, bound water …

Cellular polyamines condense hyperphosphorylated Tau, triggering Alzheimer's disease

SM Ivanov, M Atanasova, I Dimitrov, IA Doytchinova - Scientific reports, 2020 - nature.com
Many gaps in our understanding of Alzheimer's disease remain despite intense research
efforts. One such prominent gap is the mechanism of Tau condensation and fibrillization …

Endless Data for Drug Discovery Pipeline Validation for Free–Computational Chemistry's Gift

S Ivanov - 2024 - chemrxiv.org
Modern virtual high-throughput screening (vHTS) pipelines tend to be overmarketed and
undervalidated, with no rigorous studies conclusively demonstrating that every one of their …

[PDF][PDF] Structural insights into choline-O-sulfatase reveal the molecular determinants for ligand binding

JA Gavira, A Cámara-Artigas, JL Neira… - … Section D: Structural …, 2022 - journals.iucr.org
Choline-O-sulfatase (COSe; EC 3.1. 6.6) is a member of the alkaline phosphatase (AP)
superfamily, and its natural function is to hydrolyze choline-O-sulfate into choline and …

Molecular Dynamics Simulations of Acetylcholinesterase–Beta-Amyloid Peptide Complex

M Atanasova, I Dimitrov, S Ivanov - Cybernetics and Information …, 2020 - sciendo.com
Alzheimer's Disease (AD) is a neurodegenerative disorder with severe consequences and
lethal outcome. One of the pathological hallmarks of the disease is the formation of insoluble …

Structural insights into choline-O-sulfatase reveal the molecular determinants for ligand binding

JA Gavira Gallardo, A Cámara-Artigas, JL Neira… - 2022 - digital.csic.es
Choline-O-sulfatase (COSe; EC 3.1. 6.6) is a member of the alkaline phosphatase (AP)
superfamily, and its natural function is to hydrolyze choline-O-sulfate into choline and …

[PDF][PDF] A bridging model of water-triggered shape-memory effect in amorphous

J Shi, H Lu, YQ Fu - researchportal.northumbria.ac.uk
Shape memory polymer (SMP)[1-4] is one type of smart materials which can respond to
specific environmental stimuli, retain a temporary shape, and then regain its initial shape …