Molecular dynamics simulations in drug discovery and pharmaceutical development
Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …
development process. In this review, we give a broad overview of the current application …
Chalcone derivatives: promising starting points for drug design
Medicinal chemists continue to be fascinated by chalcone derivatives because of their
simple chemistry, ease of hydrogen atom manipulation, straightforward synthesis, and a …
simple chemistry, ease of hydrogen atom manipulation, straightforward synthesis, and a …
Molecular dynamics-driven drug discovery: leaping forward with confidence
Highlights•Currently, developing a market-approved drug costs a staggering $2.6 billion.•In
silico methods have become an important strategy for narrowing down on promising lead …
silico methods have become an important strategy for narrowing down on promising lead …
Principles and overview of sampling methods for modeling macromolecular structure and dynamics
T Maximova, R Moffatt, B Ma, R Nussinov… - PLoS computational …, 2016 - journals.plos.org
Investigation of macromolecular structure and dynamics is fundamental to understanding
how macromolecules carry out their functions in the cell. Significant advances have been …
how macromolecules carry out their functions in the cell. Significant advances have been …
Structure‐Based virtual screening, docking, ADMET, molecular dynamics, and MM‐PBSA calculations for the discovery of potential natural SARS‐CoV‐2 helicase …
AM Metwaly, A Elwan, AAMM El-Attar… - Journal of …, 2022 - Wiley Online Library
Continuing our antecedent work against COVID‐19, a set of 5956 compounds of traditional
Chinese medicine have been virtually screened for their potential against SARS‐CoV‐2 …
Chinese medicine have been virtually screened for their potential against SARS‐CoV‐2 …
Potential therapeutic targets and the role of technology in developing novel antileishmanial drugs
R Rajasekaran, YPP Chen - Drug discovery today, 2015 - Elsevier
Highlights•Anti-leishmanial drugs available today pose severe side effects and are not
affordable.•Identifying suitable drug target is essential for effective drug development.•Target …
affordable.•Identifying suitable drug target is essential for effective drug development.•Target …
Understanding effects of PAMAM dendrimer size and surface chemistry on serum protein binding with discrete molecular dynamics simulations
Polyamidoamine (PAMAM) dendrimers, a class of polymeric nanoparticles (NPs) with highly
controllable sizes and surface chemistry, are promising candidates for many biomedical …
controllable sizes and surface chemistry, are promising candidates for many biomedical …
Revealing the atomistic details behind the binding of B7–1 to CD28 and CTLA-4: A comprehensive protein-protein modelling study
A Ganesan, TC Moon, KH Barakat - Biochimica et Biophysica Acta (BBA) …, 2018 - Elsevier
Background CD28 and CTLA-4 are homologous T-cell receptors that bind with B7–1 and
produce two opposing immunological signals required for T-cell activation and inactivation …
produce two opposing immunological signals required for T-cell activation and inactivation …
Thirty years of molecular dynamics simulations on posttranslational modifications of proteins
Posttranslational modifications (PTMs) are an integral component to how cells respond to
perturbation. While experimental advances have enabled improved PTM identification …
perturbation. While experimental advances have enabled improved PTM identification …
Applications of computer-aided approaches in the development of hepatitis C antiviral agents
ABSTRACT Introduction: Hepatitis C virus (HCV) is a global health problem that causes
several chronic life-threatening liver diseases. The numbers of people affected by HCV are …
several chronic life-threatening liver diseases. The numbers of people affected by HCV are …