In silico evaluation and therapeutic targeting of LVDD9B protein for WSSV inhibition: molecular and ecological insights for aquaculture solutions.

Unlabelled: This study aimed to investigate structural dynamics, binding interactions, stability, pharmacokinetics, ecological risks, and bioactivity of shrimp receptor protein LVDD9B to identify potential therapeutic candidates against White Spot Syndrome Virus (WSSV). LVDD9B protein's 3D structure was predicted using SWISS-MODEL and validated with ProSA and Ramachandran plots. Protein-protein docking between LVDD9B and VP26 (WSSV protein) was performed using HADDOCK 2.

Computational investigation unveils pathogenic LIG3 non-synonymous mutations and therapeutic targets in acute myeloid leukemia.

Single nucleotide polymorphisms (SNPs) in DNA repair genes can impair protein structure and function, contributing to disease development, including cancer. Non-synonymous SNPs (nsSNPs) in the LIG3 gene are linked to genomic instability and increased cancer risk, particularly acute myeloid leukemia (AML). This study aims to identify the most deleterious nsSNPs in the LIG3 and potential therapeutic targets for DNA repair restoration in AML.

Uncovering dendritic cell specific biomarkers for diagnosis and prognosis of cardiomyopathy using single cell RNA sequencing and comprehensive bioinformatics analysis.

Cardiomyopathy is a type of cardiovascular disorder that is a primary cause of death globally, killing millions of people each year. Cardiomyopathy detection and early diagnosis are crucial in reducing negative health effects. Thus, this study aims to use single cell RNA sequencing, and bioinformatics analysis to uncover dendritic cell-specific biomarkers, gene ontology, pathways, regulatory interaction networks, and protein-chemical compounds related to the molecular mechanism of cardiomyopathy progression.

Identification of cell specific biomarkers for intellectual disability via single cell RNA sequencing and transcriptomic bioinformatics approaches.

Limitations in cognitive functioning and adaptive behavior are hallmarks of Intellectual Disability (ID), a neurodevelopmental disease. Specific genetic disorders that result in ID can also have immune system anomalies, such as changes in T (CD4 and CD8) cell activity. This work aimed to compare single-cell RNA-sequencing (scRNA-seq) and transcriptome data to find biomarkers linked to T cells that could potentially be utilized for the diagnosis and assessment of ID.

Binding Interaction and Stability Analysis of Quercetin and its Derivatives as Potential Inhibitors of Triple Negative Breast Cancer (TNBC) against PARP1 Protein: An in-silico Study.

Background: Triple-negative breast cancer (TNBC) is an aggressive subtype characterized by the absence of estrogen and progesterone receptors (ER, PR) and low or absent HER2 expression, limiting treatment options. Quercetin, a flavonoid with anti-cancer properties, has the potential to be a therapeutic intervention.

Objectives: The study aimed to explore the potential of Quercetin derivatives as therapeutic agents for TNBC using several computational methods.

Structural and Functional Characterization of a Putative Type VI Secretion System Protein in as a Potential Therapeutic Target: A Computational Study.

Background: , a foodborne pathogen with a fatality rate of 33%, is a rod-shaped, Gram-negative, non-spore-forming bacterium responsible for causing meningitis, bacteremia, and necrotizing enterocolitis. Despite many unknown functions of hypothetical proteins in bacterial genomes, bioinformatic techniques have successfully annotated their roles in various pathogens.

Objectives: The aim of this investigation is to identify and annotate the structural and functional properties of a hypothetical protein (HP) from 7G strain (accession no.

Molecular screening and dynamics simulation reveal potential phytocompounds in Swertia chirayita targeting the UspA1 protein of Moraxella catarrhalis for COPD therapy.

Chronic obstructive pulmonary disease (COPD) is a global health burden, with Moraxella catarrhalis significantly contributing to acute exacerbations and increased healthcare challenges. This study aimed to identify potential drug candidates in Swertia chirayita, a traditional Himalayan medicinal plant, demonstrating efficacy against the ubiquitous surface protein A1 (UspA1) of M. catarrhalis through an in-silico computational approach.

Discovery of novel PARP1 inhibitors through computational drug design approaches.

Background: Triple-negative breast cancer (TNBC) is the most frequent malignancy in women. It is a prevalent condition, representing 15-20 % of all breast cancer cases, characterized by its aggressive subtype and unfavorable prognosis.

Objectives: The main aim of this study is to find and develop a potential novel therapeutic candidate for TNBC treatment utilizing luteolin derivatives compounds.

Unraveling the interplay between cardiovascular diseases and alcohol use disorder: A bioinformatics and network-based exploration of shared molecular pathways and key biomarkers validation via western blot analysis.

Clinical observations indicate a pronounced exacerbation of Cardiovascular Diseases (CVDs) in individuals grappling with Alcohol Use Disorder (AUD), suggesting an intricate interplay between these maladies. Pinpointing shared risk factors for both conditions has proven elusive. To address this, we pioneered a sophisticated bioinformatics framework and network-based strategy to unearth genes exhibiting aberrant expression patterns in both AUD and CVDs.

Network Pharmacology and Elucidation of Phytochemicals Extracted from Ajwa Dates ( L.) to Inhibit Akt and PI3K Causing Triple Negative Breast Cancer (TNBC).

Background: About 10-15% of all breast cancers comprise triple-negative breast cancer (TNBC), defined as cancer cells that lack ER, PR, and HER2 protein receptors. Due to the absence of these receptors, treating TNBC using conventional chemotherapy is challenging and, therefore, requires the discovery of novel chemotherapeutic agents derived from natural sources.

Objective: The current work was intended to study the potential phytochemicals of Ajwa dates ( L.

A preliminary study of gene expression changes in Koalas Infected with Koala Retrovirus (KoRV) and identification of potential biomarkers for KoRV pathogenesis.

Background: Koala retrovirus (KoRV), a major pathogen of koalas, exists in both endogenous (KoRV-A) and exogenous forms (KoRV-A to I and K to M) and causes multiple disease phenotypes, including carcinomas and immunosuppression. However, the direct association between the different KoRV subtypes and carcinogenesis remains unknown. Differentially expressed gene (DEG) analysis of peripheral blood mononuclear cells (PBMCs) of koalas carrying both endogenous (KoRV-A) and exogenous (KoRV-A, B, and C) subtypes was performed using a high-throughput RNA-seq approach.

Unraveling the potential effects of non-synonymous single nucleotide polymorphisms (nsSNPs) on the Protein structure and function of the human gene on type 2 diabetes and colorectal cancer: An approach.

Background And Aims: The single nucleotide polymorphisms (SNPs) in gene have been recognized as contributing to type 2 diabetes (T2D) susceptibility and colorectal cancer. This study aims to predict the structural stability, and functional impacts on variations in non-synonymous SNPs (nsSNPs) in the human gene using various computational techniques.

Materials And Methods: Several tools, including SIFT, Predict-SNP, SNPs&GO, MAPP, SNAP2, PhD-SNP, PANTHER, PolyPhen-1,PolyPhen-2, I-Mutant 2.

Adopting Integrated Bioinformatics and Systems Biology Approaches to Pinpoint the COVID-19 Patients' Risk Factors That Uplift the Onset of Posttraumatic Stress Disorder.

Owing to the recent emergence of COVID-19, there is a lack of published research and clinical recommendations for posttraumatic stress disorder (PTSD) risk factors in patients who contracted or received treatment for the virus. This research aims to identify potential molecular targets to inform therapeutic strategies for this patient population. RNA sequence data for severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and PTSD (from the National Center for Biotechnology Information [NCBI]) were processed using the GREIN database.

Exploring the therapeutic targets of stevioside in management of type 2 diabetes by network pharmacology and in-silico approach.

Aims: The main objective of the current study is to investigate the pathways and therapeutic targets linked to stevioside in the management of T2D using computational approaches.

Methods: We collected RNA-seq datasets from NCBI, then employed GREIN to retrieve differentially expressed genes (DEGs). Computer-assisted techniques DAVID, STRING and NetworkAnalyst were used to explore common significant pathways and therapeutic targets associated with T2D and stevioside.

Assessing anti oxidant, antidiabetic potential and GCMS profiling of ethanolic root bark extract of Zanthoxylum rhetsa (Roxb.) DC: Supported by in vitro, in vivo and in silico molecular modeling.

Zanthoxylum rhetsa (ZR) is used traditionally to manage a variety of ailments, including diabetes. Oxidative stress may accelerate the diabetic condition. The available antidiabetic and antioxidant drugs have many shortcomings including resistance, inefficiency, higher dose, side effects and costs.

In-silico study unveils potential phytocompounds in Andrographis paniculata against E6 protein of the high-risk HPV-16 subtype for cervical cancer therapy.

Despite therapeutic advancements, cervical cancer caused by high-risk subtypes of the human papillomavirus (HPV) remains a leading cause of cancer-related deaths among women worldwide. This study aimed to discover potential drug candidates from the Asian medicinal plant Andrographis paniculata, demonstrating efficacy against the E6 protein of high-risk HPV-16 subtype through an in-silico computational approach. The 3D structures of 32 compounds (selected from 42) derived from A.

Transcriptomic analysis revealed potential regulatory biomarkers and repurposable drugs for breast cancer treatment.

Breast cancer (BC) is the most widespread cancer worldwide. Over 2 million new cases of BC were identified in 2020 alone. Despite previous studies, the lack of specific biomarkers and signaling pathways implicated in BC impedes the development of potential therapeutic strategies.

Bioinformatics and Systems Biology Approaches to Identify the Synergistic Effects of Alcohol Use Disorder on the Progression of Neurological Diseases.

Clinical investigations showed that individuals with Alcohol Use Disorder (AUD) have worse Neurological Disease (ND) development, pointing to possible pathogenic relationships between AUD and NDs. It remains difficult to identify risk factors that are predisposing between AUD and NDs. In order to fix these issues, we created the bioinformatics pipeline and network-based approaches for employing unbiased methods to discover genes abnormally stated in both AUD and NDs and to pinpoint some of the common molecular pathways that might underlie AUD and ND interaction.

System biology approaches to identify hub genes linked with ECM organization and inflammatory signaling pathways in schizophrenia pathogenesis.

Schizophrenia (SZ) is a chronic and devastating mental illness that affects around 20 million individuals worldwide. Cognitive deficits and structural and functional changes of the brain, abnormalities of brain ECM components, chronic neuroinflammation, and devastating clinical manifestation during SZ are likely etiological factors shown by affected individuals. However, the pathophysiological events associated with multiple regulatory pathways involved in the brain of this complex disorder are still unclear.

Identification of Leading Compounds from (Dudsor) Extracts as a Potential Inhibitor of SARS-CoV-2 ACE2-RBDS1 Receptor Complex: An Insight from Molecular Docking ADMET Profiling and MD-simulation Studies.

Unlabelled: Coronavirus disease-19 (COVID-19) are deadly and infectious disease that impacts individuals in a variety of ways. Scientists have stepped up their attempts to find an antiviral drug that targets the spike protein (S) of Angiotensin converting enzyme 2 (ACE2) (receptor protein) as a viable therapeutic target for coronavirus. The most recent study examines the potential antagonistic effects of 17 phytochemicals present in the plant extraction of on the anti-SARS-CoV-2 ACE2 protein.

Investigating the role of hypothetical protein (AAB33144.1) in HIV-1 virus pathogenicity: A comparative study with FDA-Approved inhibitor compounds through analysis and molecular docking.

Aim And Objective: Due to the a lot of unexplored proteins in HIV-1, this research aimed to explore the functional roles of a hypothetical protein (AAB33144.1) that might play a key role in HIV-1 pathogenicity.

Methods: The homologous protein was identified along with building and validating the 3D structure by searching several bioinformatics tools.

Unraveling the signaling mechanism behind astrocytoma and possible therapeutics strategies: A comprehensive review.

Background: A form of cancer called astrocytoma can develop in the brain or spinal cord and sometimes causes death. A detailed overview of the precise signaling cascade underlying astrocytoma formation has not yet been revealed, although various factors have been investigated. Therefore, our objective was to unravel and summarize our current understanding of molecular genetics and associated signaling pathways with some possible therapeutic strategies for astrocytoma.

Study of kaempferol in the treatment of COVID-19 combined with Chikungunya co-infection by network pharmacology and molecular docking technology.

Chikungunya (CHIK) patients may be vulnerable to coronavirus disease (COVID-19). However, presently there are no anti-COVID-19/CHIK therapeutic alternatives available. The purpose of this research was to determine the pharmacological mechanism through which kaempferol functions in the treatment of COVID-19-associated CHIK co-infection.

Exploring the anti-cancer potential of dietary phytochemicals for the patients with breast cancer: A comprehensive review.

Background: The most common and deadly cancer in female is breast cancer (BC) and new incidence and deaths related to this cancer are rising.

Aims: Several issues, that is, high cost, toxicity, allergic reactions, less efficacy, multidrug resistance, and the economic cost of conventional anti-cancer therapies, has prompted scientists to discover innovative approaches and new chemo-preventive agents.

Materials: Numerous studies are being conducted on plant-based and dietary phytochemicals to discover new-fangled and more advanced therapeutic approaches for BC management.