Nature's defense against emerging neurodegenerative threats: Dynamic simulation, PCA, DCCM identified potential plant-based antiviral lead targeting borna disease virus nucleoprotein.

The rare zoonotic Borna disease virus (BDV) causes fatal neurological disease in various animals, with a high mortality rate exceeding 90% in central Europe. However, unlike most viruses, it establishes persistent infections within the host cell nucleus, hindering treatment. As successful BDV treatments remain elusive, the researchers turned to a computational approach, utilizing molecular docking, ADME/T, post-docking MMGBSA, MD simulation, DCCM, and PCA to identify promising phytochemical drug candidates targeting the BDV Nucleoprotein (PDB ID: 1N93).

Natural Products in Precision Neurological Disease (Cryptococcal Meningitis): Structure-Based Phytochemical Screening of Glycyrrhiza glabra Plant Against Cryptococcus neoformans Farnesyltransferase (FTase).

Cryptococcus neoformans causes cryptococcal meningitis, which is lethal to immune-compromised people, especially AIDS patients. This study employed diverse in silico techniques to find the best phytochemical to block farnesyltransferase (FTase). Based on molecular docking, the top two compounds selected from a screening of 5807 phytochemical compounds from 29 medicinal plants were CID_8299 (hydroxyacetone) and CID_71346280 (1,7-bis (4-hydroxyphenyl)-1,4,6-heptatrien-3-one), with docking scores of -5.

Cheminformatics-based analysis identified (Z)-2-(2,5-dimethoxy benzylidene)-6-(2-(4-methoxyphenyl)-2-oxoethoxy) benzofuran-3(2H)-one as an inhibitor of Marburg replication by interacting with NP.

The highly pathogenic Marburg virus (MARV) is a member of the Filoviridae family, a non-segmented negative-strand RNA virus. This article represents the computer-aided drug design (CADD) approach for identifying drug-like compounds that prevent the MARV virus disease by inhibiting nucleoprotein, which is responsible for their replication. This study used a wide range of in silico drug design techniques to identify potential drugs.

Prediction and assessment of deleterious and disease causing nonsynonymous single nucleotide polymorphisms (nsSNPs) in human gene: An study.

In humans, gene family is involved in embryonic development and cancer progression. The (Forkhead box protein P4) gene belongs to this gene family. gene plays a crucial role in oncogenesis.

In silico functional, structural and pathogenicity analysis of missense single nucleotide polymorphisms in human MCM6 gene.

Single nucleotide polymorphisms (SNPs) are one of the most common determinants and potential biomarkers of human disease pathogenesis. SNPs could alter amino acid residues, leading to the loss of structural and functional integrity of the encoded protein. In humans, members of the minichromosome maintenance (MCM) family play a vital role in cell proliferation and have a significant impact on tumorigenesis.

Neuropharmacological assessment and identification of possible lead compound (apomorphine) from through and approaches.

The aim of this research is to examine possible neurological activity of methanol, ethyl acetate, and aqueous extracts of and identify possible lead compounds through in silico analysis. , neuropharmacological activity was evaluated by using four distinct neuropharmacological assessment assays. Previously reported GC-MS data and earlier literature were utilized to identify the phytochemicals present in .

Unveiling therapeutic efficacy of extract and multi-targeting phytocompounds from (Forssk.) Brownsey & Jermy against multidrug-resistant .

(Forssk.) Brownsey & Jermy has been commonly used in traditional medicinal practices but its effects on multi-drug-resistant (MDR) bacteria have remained unexplored. We aimed to assess the antibacterial potential of the ethanol extract of (EECD) against MDR and to identify potential multi-targeting antibacterial phytocompounds through computer-aided drug design focusing on the LasR and LpxC proteins.

Biological and clinical significance of the glypican-3 gene in human lung adenocarcinoma: An in silico analysis.

Glypican-3 (GPC3), a membrane-bound heparan sulfate proteoglycan, has long been found to be dysregulated in human lung adenocarcinomas (LUADs). Nevertheless, the function, mutational profile, epigenetic regulation, co-expression profile, and clinicopathological significance of the GPC3 gene in LUAD progression are not well understood. In this study, we analyzed cancer microarray datasets from publicly available databases using bioinformatics tools to elucidate the above parameters.

Natural defense against multi-drug resistant : L. and antibacterial activity.

L. is widely used in indigenous and traditional medicine, but its impact on multi-drug resistant (MDR) bacterial infections mostly remains unknown. Therefore, this study aimed to evaluate the antibacterial efficiency of methanol and ethyl acetate extracts of L.

Computational formulation of a multiepitope vaccine unveils an exceptional prophylactic candidate against Merkel cell polyomavirus.

Merkel cell carcinoma (MCC) is a rare neuroendocrine skin malignancy caused by human Merkel cell polyomavirus (MCV), leading to the most aggressive skin cancer in humans. MCV has been identified in approximately 43%-100% of MCC cases, contributing to the highly aggressive nature of primary cutaneous carcinoma and leading to a notable mortality rate. Currently, no existing vaccines or drug candidates have shown efficacy in addressing the ailment caused by this specific pathogen.

Mitochondrial dysfunction: A notable contributor to the progression of Alzheimer's and Parkinson's disease.

Mitochondrial dysfunction remains a pivotal mechanism in manifold neurodegenerative diseases. Mitochondrial homeostasis within the cell is an essential aspect of cell biology. Mitochondria, the power-generating organelle of the cell, have a dominant role in several processes associated with genomic integrity and cellular equilibrium.

In silico formulation of a next-generation multiepitope vaccine for use as a prophylactic candidate against Crimean-Congo hemorrhagic fever.

Background: Crimean-Congo hemorrhagic fever (CCHF) is a widespread disease transmitted to humans and livestock animals through the bite of infected ticks or close contact with infected persons' blood, organs, or other bodily fluids. The virus is responsible for severe viral hemorrhagic fever outbreaks, with a case fatality rate of up to 40%. Despite having the highest fatality rate of the virus, a suitable treatment option or vaccination has not been developed yet.

GC-MS analysis of phytoconstituents from and and identification of potential anti-viral activity against SARS-CoV-2.

SARS-CoV-2 is an etiologic agent responsible for the coronavirus disease 2019 (COVID-19) pandemic. The virus has rapidly extended globally and taken millions of lives due to the unavailability of therapeutics candidates against the virus. Till now, no specific drug candidates have been developed that can prevent or treat infections caused by the pathogen.

Spike protein recognizer receptor ACE2 targeted identification of potential natural antiviral drug candidates against SARS-CoV-2.

Angiotensin-converting enzyme 2 (ACE2), also known as peptidyl-dipeptidase A, belongs to the dipeptidyl carboxydipeptidases family has emerged as a potential antiviral drug target against SARS-CoV-2. Most of the ACE2 inhibitors discovered till now are chemical synthesis; suffer from many limitations related to stability and adverse side effects. However, natural, and selective ACE2 inhibitors that possess strong stability and low side effects can be replaced instead of those chemicals' inhibitors.

Pharmacophore-Based Virtual Screening, Quantum Mechanics Calculations, and Molecular Dynamics Simulation Approaches Identified Potential Natural Antiviral Drug Candidates against MERS-CoV S1-NTD.

Middle East respiratory syndrome coronavirus (MERS-CoV) is a highly infectious zoonotic virus first reported into the human population in September 2012 on the Arabian Peninsula. The virus causes severe and often lethal respiratory illness in humans with an unusually high fatality rate. The N-terminal domain (NTD) of receptor-binding S1 subunit of coronavirus spike (S) proteins can recognize a variety of host protein and mediates entry into human host cells.