RNA–ligand molecular docking: Advances and challenges
With rapid advances in computer algorithms and hardware, fast and accurate virtual
screening has led to a drastic acceleration in selecting potent small molecules as drug …
screening has led to a drastic acceleration in selecting potent small molecules as drug …
Computational identification of drug-like marine natural products as potential RNA polymerase inhibitors against Nipah virus
JM Abduljalil, AA Elfiky, ESTA Sayed… - … Biology and Chemistry, 2023 - Elsevier
Nipah virus (NiV) has been an alarming threat to human populations in southern Asia for
more than a decade. It is one of the most deadly viruses in the Mononegavirales order …
more than a decade. It is one of the most deadly viruses in the Mononegavirales order …
Discovery of novel dual adenosine A1/A2A receptor antagonists using deep learning, pharmacophore modeling and molecular docking
M Wang, S Hou, Y Wei, D Li, J Lin - PLoS computational biology, 2021 - journals.plos.org
Adenosine receptors (ARs) have been demonstrated to be potential therapeutic targets
against Parkinson's disease (PD). In the present study, we describe a multistage virtual …
against Parkinson's disease (PD). In the present study, we describe a multistage virtual …
Structure-based virtual screening, molecular docking, and molecular dynamics simulation of VEGF inhibitors for the clinical treatment of ovarian cancer
Vascular endothelial growth factor (VEGF) and its receptor play an important role both in
physiologic and pathologic angiogenesis, which is identified in ovarian cancer progression …
physiologic and pathologic angiogenesis, which is identified in ovarian cancer progression …
Development and evaluation of MM/GBSA based on a variable dielectric GB model for predicting protein–ligand binding affinities
In structure-based drug design (SBDD), the molecular mechanics generalized Born surface
area (MM/GBSA) approach has been widely used in ranking the binding affinity of small …
area (MM/GBSA) approach has been widely used in ranking the binding affinity of small …
Structure-based virtual screening, molecular docking, molecular dynamics simulation and pharmacokinetic modelling of cyclooxygenase-2 (COX-2) inhibitor for the …
Colorectal cancer is the third most frequent cause of cancer worldwide and is more
prevalent in older individuals of all ages. The recent statistics from World Health …
prevalent in older individuals of all ages. The recent statistics from World Health …
In Silico Structure-Based Repositioning of Approved Drugs for Spike Glycoprotein S2 Domain Fusion Peptide of SARS-CoV-2: Rationale from Molecular Dynamics …
The membrane-anchored spike (S) protein of severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2) has a pivotal role in directing the fusion of the virus particle …
coronavirus 2 (SARS-CoV-2) has a pivotal role in directing the fusion of the virus particle …
A facile one-pot, three-component synthesis of a new series of thiazolyl pyrazole carbaldehydes: In vitro anticancer evaluation, in silico ADME/T, and molecular …
A series of thiazolyl pyrazole carbaldehydes (4a-n) were synthesized by conventional
method using thiosemicarbazide, substituted phenacyl bromides, substituted 3 …
method using thiosemicarbazide, substituted phenacyl bromides, substituted 3 …
Source of oseltamivir resistance due to single E119D and double E119D/H274Y mutations in pdm09H1N1 influenza neuraminidase
C Hanpaibool, M Leelawiwat, K Takahashi… - Journal of Computer …, 2020 - Springer
Influenza epidemics are responsible for an average of 3–5 millions of severe cases and up
to 500,000 deaths around the world. One of flu pandemic types is influenza A (H1N1) pdm09 …
to 500,000 deaths around the world. One of flu pandemic types is influenza A (H1N1) pdm09 …
In silico structural elucidation of Nipah virus L protein and targeting RNA-dependent RNA polymerase domain by nucleoside analogs
JM Abduljalil, AA Elfiky, ESTA Sayed… - Journal of …, 2023 - Taylor & Francis
The large (L) protein of Mononegavirales is a multi-domain protein that performs
transcription and genome replication. One of the important domains in L is the RNA …
transcription and genome replication. One of the important domains in L is the RNA …