Molecular mechanisms of the novel coronavirus SARS-CoV-2 and potential anti-COVID19 pharmacological targets since the outbreak of the pandemic

D Vlachakis, E Papakonstantinou, T Mitsis… - Food and Chemical …, 2020 - Elsevier
The novel coronavirus SARS-CoV-2 has emerged as a severe threat against public health
and global economies. COVID-19, the disease caused by this virus, is highly contagious and …

Olive oil polyphenols in neurodegenerative pathologies

C Salis, L Papageorgiou, E Papakonstantinou… - GeNeDis 2018: Genetics …, 2020 - Springer
Neurodegenerative diseases lead to the death of nerve cells in the brain or the spinal cord.
A wide range of diseases are included within the group of neurodegenerative disorders, with …

Ebola virus disease and current therapeutic strategies: a review

KI Diakou, T Mitsis, K Pierouli… - GeNeDis 2020: Genetics …, 2021 - Springer
The Ebola virus disease is a severe hemorrhagic fever that affects humans and other
primates. Ebola virus, the causative agent of the disease, is transmitted to humans from wild …

Structural study of the DNA: Clock/Bmal1 complex provides insights for the role of cortisol, hGR, and HPA axis in stress management and sleep disorders

S Raftopoulou, NC Nicolaides, L Papageorgiou… - GeNeDis 2018: Genetics …, 2020 - Springer
Herein, we deploy an in silico pipeline of structural bioinformatics, thermodynamics, and
molecular dynamics to investigate the role of cortisol in circadian rhythms, biorhythms, stress …

Drugena: A fully automated immunoinformatics platform for the design of antibody-drug conjugates against neurodegenerative diseases

L Papageorgiou, E Papakonstantinou, C Salis… - GeNeDis 2018 …, 2020 - Springer
Antibodies are proteins that are the first line of defense in the adaptive immune response of
vertebrates. Thereby, they are involved in a multitude of biochemical mechanisms and …

Predicting Protein Folding and Protein Stability by Molecular Dynamics Simulations for Computational Drug Discovery

I Chandra, C Nayak, SK Singh - Innovations and Implementations of …, 2021 - Springer
Biological function and properties depends on proteins three dimensional structure resolved
through protein folding which is encoded in its polypeptide sequence. Protein acquires its …

Microbiome Hijacking Towards an Integrative Pest Management Pipeline

VL Koumandou, L Papageorgiou, SC Tsaniras… - GeNeDis 2018: Genetics …, 2020 - Springer
Pesticides are necessary to fight agricultural pests, yet they are often nonspecific, and their
widespread use is a hazard to the environment and human health. The genomic era allows …

Antibody clustering using a machine learning pipeline that fuses genetic, structural, and physicochemical properties

L Papageorgiou, D Maroulis, GP Chrousos… - GeNeDis 2018 …, 2020 - Springer
Antibody V domain clustering is of paramount importance to a repertoire of immunology-
related areas. Although several approaches have been proposed for antibody clustering …

[HTML][HTML] Dark Suite: A comprehensive toolbox for computer-aided drug design

E Papakonstantinou, V Megalooikonomou… - EMBnet …, 2020 - ncbi.nlm.nih.gov
Dark Suite is a complete interactive software pipeline aiming to exploit the advantages of
free software and modern programming. Besides two commands (installation and opening) …

[HTML][HTML] Introducing Thetis: a comprehensive suite for event detection in molecular dynamics

E Picasi, A Tartas, V Megalooikonomou… - Journal of molecular …, 2018 - ncbi.nlm.nih.gov
A suite of computer programs has been developed under the general name Thetis, for
monitoring structural changes during molecular dynamics (MD) simulations on proteins …