Structure-based high-throughput virtual screening and molecular dynamics simulation for the discovery of novel SARS-CoV-2 NSP3 Mac1 domain inhibitors

B Yazdani, H Sirous, S Brogi, V Calderone - Viruses, 2023 - mdpi.com
Since the emergence of SARS-CoV-2, many genetic variations within its genome have been
identified, but only a few mutations have been found in nonstructural proteins (NSPs) …

Identifying Phosphodiesterase‐5 Inhibitors with Drug Repurposing Approach: Implications in Vasodysfunctional Disorders

MS Khan, HA Mohammad, M Shahwan… - …, 2024 - Wiley Online Library
Abstract Phosphodiesterase type 5 (PDE5) is a multidomain protein that plays a crucial role
in regulating cellular cyclic guanosine monophosphate (cGMP), a key signaling molecule …

Comparative analysis, diversification, and functional validation of plant nucleotide-binding site domain genes

A Hussain, AA Khan, MQ Aslam, A Nazar, N Zaman… - Scientific Reports, 2024 - nature.com
Nucleotide-binding site (NBS) domain genes are one of the superfamily of resistance genes
involved in plant responses to pathogens. The current study identified 12,820 NBS-domain …

Structural analysis, multi-conformation virtual screening and molecular simulation to identify potential inhibitors targeting pS273R proteases of African swine fever …

G Lu, K Ou, Y Zhang, H Zhang, S Feng, Z Yang, G Sun… - Molecules, 2023 - mdpi.com
The African Swine Fever virus (ASFV) causes an infectious viral disease in pigs of all ages.
The development of antiviral drugs primarily aimed at inhibition of proteases required for the …

In silico Assessment of Phytochemicals from Selected Plants as Prospective TGF‐β1 Inhibitors for Prostate Cancer Therapy

FO Ishabiyi, RY Omotosho‐Sanni, S Baammi… - …, 2024 - Wiley Online Library
Transforming growth factor β1 (TGF‐β) is a cytokine with pleiotropic biological functions.
Recently, its signaling pathway has been highlighted for its implicative paradoxical roles in …

Thresholding of semantic similarity networks using a spectral graph-based technique

PH Guzzi, P Veltri, M Cannataro - … , NFMCP 2013, Held in Conjunction with …, 2014 - Springer
The functional similarity among terms of an ontology is evaluated by using Semantic
Similarity Measures (SSM). In computational biology, biological entities such as genes or …

Cell mediated immune responses against human prion protein

J Bainbridge, B Walker - Clinical & Experimental Immunology, 2003 - academic.oup.com
Vaccination approaches that may provide protection against the abnormal form of prion
protein (PrPSc) have recently focused on the ability of antibodies to prevent PrPSc …

Combining the Power of Attention Models and Many-objective Computational Intelligence Algorithms for Drug Design

N Aksamit - 2024 - dr.library.brocku.ca
AI-based approaches have been recently applied to in silico drug design. However, existing
approaches and protocols consider the absorption, distribution, metabolism, excretion, and …

Performance Evaluation of Various VM Migration based Nature-inspired Mechanisms in Cloud Environment

N Kumar - INFOCOMP Journal of Computer Science, 2022 - infocomp.dcc.ufla.br
The number of cloud users is rapidly growing in a cloud computing environment, which
increases the need for resources. Virtual machine migration, which involves moving the …

Identification of driver network modules in protein-protein interaction network using patient mutation profiles

X Liu, J Xi, C Zhang, H Feng, A Li… - 2017 10th International …, 2017 - ieeexplore.ieee.org
Large genomic projects such as The Cancer Genome Atlas (TCGA) offer a great opportunity
to conquer the challenge of distinguishing the driver somatic mutations from passenger …