Computational-driven discovery of AI-2 quorum sensing inhibitor targeting the 5'- methylthioadenosine/S-adenosylhomocysteine nucleosidase (MTAN) to combat drug-resistant Helicobacter pylori.

MTAN is an attainable therapeutic target for H. pylori because it may minimize virulence production, limit resistance, and impair quorum sensing without affecting gut flora. Here, 457 compounds with anti-H.

Mediating role of physician's empathy between physician's communication and patient's satisfaction.

Introduction: Physician communication is vital for an effective physician-patient relationship. Physician empathy is crucial to patient communication. The relationship between physician empathy, physician communication, and patient satisfaction is not very clear.

Decomposing the inequalities in the catastrophic health expenditures on the hospitalization in India: empirical evidence from national sample survey data.

Introduction: Sustainable Development Goal (SDG) Target 3.8.2 entails financial protection against catastrophic health expenditure (CHE) by reducing out-of-pocket expenditure (OOPE) on healthcare.

Face mask use in the city of Chennai, India: Results from three serial cross-sectional surveys, 2021.

Introduction: The Government of Tamil Nadu, India, mandated wearing face masks in public places to combat the COVID-19 pandemic. We established face mask surveillance and estimated the prevalence of appropriate mask use (covering the nose, mouth, and chin) in the slums and non-slums of Chennai at different time points in 2021.

Methods: We conducted three serial cross-sectional surveys in the outdoors and indoors of Chennai in March, July, and October 2021.

Investigating the structural basis of piperine targeting AKT1 against prostate cancer through and molecular dynamics simulations.

AkT1, significantly impacts many tumours cell functions, like transcription, apoptosis, glucose metabolism, cell proliferation, and cell migration. For tumours to develop and spread, aberrant activation of AKT1 is essential. Therefore, a major focus of molecularly targeted PCa treatment is AKT1.

Identification of key gene signatures and their characterization by expression correlation with drug sensitivity in smoking-associated oral squamous cell carcinoma.

Aims: Oral squamous cell carcinoma (OSCC), a most frequent type of head-and-neck cancer, is becoming more common and posing a substantial health risk. Using a network biology strategy, this study intended to find and investigate critical genes associated with OSCC.

Materials And Methods: The extended protein-protein interaction networks for differentially expressed genes related to smoking and nonsmoking conditions of OSCC were constructed and visualized using Cytoscape software.

AI-Based Homology Modelling of Fatty Acid Transport Protein 1 Using AlphaFold: Structural Elucidation and Molecular Dynamics Exploration.

Fatty acid transport protein 1 (FATP1) is an integral transmembrane protein that is involved in facilitating the translocation of long-chain fatty acids (LCFA) across the plasma membrane, thereby orchestrating the importation of LCFA into the cell. FATP1 also functions as an acyl-CoA ligase, catalyzing the ATP-dependent formation of fatty acyl-CoA using LCFA and VLCFA (very-long-chain fatty acids) as substrates. It is expressed in various types of tissues and is involved in the regulation of crucial signalling pathways, thus playing a vital role in numerous physiological and pathological conditions.

Domain Architecture Based Methods for Comparative Functional Genomics Toward Therapeutic Drug Target Discovery.

Genes duplicate, mutate, recombine, fuse or fission to produce new genes, or when genes are formed from de novo, novel functions arise during evolution. Researchers have tried to quantify the causes of these molecular diversification processes to know how these genes increase molecular complexity over a period of time, for instance protein domain organization. In contrast to global sequence similarity, protein domain architectures can capture key structural and functional characteristics, making them better proxies for describing functional equivalence.

Early diagnostic and prognostic biomarkers for gastric cancer: systems-level molecular basis of subsequent alterations in gastric mucosa from chronic atrophic gastritis to gastric cancer.

Purpose: It is important to comprehend how the molecular mechanisms shift when gastric cancer in its early stages (GC). We employed integrative bioinformatics approaches to locate various biological signalling pathways and molecular fingerprints to comprehend the pathophysiology of the GC. To facilitate the discovery of their possible biomarkers, a rapid diagnostic may be made, which leads to an improved diagnosis and improves the patient's prognosis.

Integrated molecular-network analysis reveals infertility-associated key genes and transcription factors in the non-obstructive azoospermia.

Background: Male infertility is a multifactorial reproductive health problem with complex causes. Non-obstructive azoospermia (NOA) is characterized by failure of spermatogenesis, leading to the absence of spermatozoa in ejaculates. The molecular mechanism underlying the NOA is still not well understood.

Genome analysis of clinical genotype isolated from seafood in Mangaluru Coast, India provides insights into its pathogenicity.

an opportunistic human pathogen native to marine/estuarine environment, is one of the leading causes of death due to seafood consumption and exposure of wounds to seawater worldwide. The present study involves the whole genome sequence analysis of an environmental strain of (clinical genotype) isolated from seafood along the Mangaluru coast of India. The sequenced genome data was subjected to analysis of phylogeny, virulence genes, antimicrobial resistance determinants, and secretary proteins using suitable bioinformatics tools.

A combined and molecular dynamics simulation studies unveil the molecular basis of the anticancer potential of piperine targeting AKT1 against prostate cancer.

The present study investigates the activity of the natural compound piperine on prostate cancer cell line (PC-3), followed by exploring its mechanistic inhibition on the RAC-alpha serine/threonine-protein kinase (AKT1) protein. The 3-(4,5-Dimethylthiazol-2-yl)-2,5-Diphenyltetrazolium Bromide (MTT) assay showed that after 24 hrs of exposure to piperine (15 µmol/ml), cell viability fell to 50% compared to the standard drug flutamide (SDF) (51 µmol/ml) with a lower IC concentration. However, the Dual acridine orange/ethidium bromide (AO/EtBr) staining demonstrated that, as compared to the SDF, piperine caused substantial cellular death in PC-3 cells, presumably by triggering DNA fragmentation.

High-throughput screening and molecular dynamics simulations of natural products targeting LuxS/AI-2 system as a novel antibacterial strategy for antibiotic resistance in .

The main goal of treating any ()-related gastrointestinal disease is completely eradicating infection. Falling eradication efficiency, off-target effects, and patient noncompliance with prolonged and broad spectrums have sparked clinical interest in exploring other effective, safer therapeutic choices. As natural substances are risk-free and privileged with high levels of antibacterial activity, most of these natural chemical's specific modes of action are unknown.

System-level protein interaction network analysis and molecular dynamics study reveal interaction of ferulic acid with as a natural radioprotector.

Ferulic acid is a crucial bioactive component of broccoli, wheat, and rice bran and is also an essential natural product that has undergone significant research. Ferulic acid's precise mode of action and effect on system-level protein networks have not been thoroughly investigated. An interactome was built using the STRING database and Cytoscape tools, utilizing 788 key proteins collected from PubMed literature to identify the ferulic acid-governed regulatory action on protein interaction network (PIN).

Exploring breast cancer exosomes for novel biomarkers of potential diagnostic and prognostic importance.

Unlabelled: The comprehensive bioinformatics analysis of breast cancer exosomes revealed that HSP90AA1, CCT2, and ENO1 were novel hub genes in the giant protein-protein interaction network of 110 exosomal proteins. Exosomes and their cargo such as discrete proteins, nucleic acids, and lipids are having potential role in the pathophysiology of breast cancer (BC). This study showed that the identified hub genes were particularly abundant in GO and KEGG pathways relevant to the positive regulation of telomerase.

-regulated antioxidant response ameliorating ionizing radiation-induced damages explored through and molecular dynamics simulations.

This study aims to investigate the mechanism of natural antioxidant ferulic acid (FA) in reducing oxidative stress followed by its inhibitory effect on the Keap1-Nrf2 complex. FA was treated with human blood for 30 min at 37 °C ± 1 °C and exposed to 1.5 Gy of γ- rays of Co (0.

Gene expression profile analysis unravelled the systems level association of renal cell carcinoma with diabetic nephropathy and Matrix-metalloproteinase-9 as a potential therapeutic target.

Type 2 diabetes (T2D) and cancer share many common risk factors. However, the potential biological link that connects the two at the molecular level is still unclear. The experimental evidence suggests that several genes and their pathways may be involved in developing cancerous conditions associated with diabetes.

Functional insights of antibiotic resistance mechanism in Helicobacter pylori: Driven by gene interaction network and centrality-based nodes essentiality analysis.

Increased antibiotic resistance in Helicobacter pylori (H. pylori), a major human pathogen, constitutes a substantial threat to human health. Understanding the pathophysiology and development of antibiotic resistance can aid our battle with the infections caused by H.

Systems Pharmacology and Pharmacokinetics Strategy to Decode Bioactive Ingredients and Molecular Mechanisms from as Phyto-therapeutics against Neurological Diseases.

Background: The bioactive constituents from Zingiber officinale (Z. officinale) have shown a positive effect on neurodegenerative diseases like Alzheimer's disease (AD), which manifests as progressive memory loss and cognitive impairment.

Objective: This study investigates the binding ability and the pharmaco-therapeutic potential of Z.

Utilizing the Potential of Antimicrobial Peptide LL-37 for Combating SARS-COV- 2 Viral Load in Saliva: an In Silico Analysis.

Limiting the spread of virus during the recent pandemic outbreak was a major challenge. Viral loads in saliva, nasopharyngeal and oropharyngeal swabs were the major cause for droplet transmission and aerosols. Saliva being the major contributor for the presence of viral load is the major key factor; various mouthwashes and their combination were analyzed and utilized in health care centers to hamper the spread of virus and decrease viral load.

Genome-scale protein interaction network construction and topology analysis of functional hypothetical proteins in Helicobacter pylori divulges novel therapeutic targets.

The emergence and spread of multi-drug resistance among Helicobacter pylori (H. pylori) strain raise more stakes for genetic research for discovering new drugs. The quantity of uncharacterized hypothetical proteins in the genome may provide an opportunity to explore their property and promulgation could act as a platform for designing the drugs, making them an intriguing genetic target.

Molecular Insights on the Possible Role of Annexin A2 in COVID-19 Pathogenesis and Post-Infection Complications.

Severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2) has infected >235 million people and killed over 4.8 million individuals worldwide. Although vaccines have been developed for prophylactic management, there are no clinically proven antivirals to treat the viral infection.

Network topology analysis of essential genes interactome of Helicobacter pylori to explore novel therapeutic targets.

The Helicobacter pylori chronic colonization produces a wide range of gastric diseases in the gastric mucosa by abetting inflammation. Amidst coevolution and reorganization of its metabolism with humans, it has become difficult still imperative to understand and prevent its growth. This study focus to explore functional insights into identification of hub proteins/genes by aggregating the behavior of genes connected in a protein-protein interaction (PPI) network.

Exploring the differentially expressed genes in human lymphocytes upon response to ionizing radiation: a network biology approach.

Purpose: The integration of large-scale gene data and their functional analysis needs the effective application of various computational tools. Here we attempted to unravel the biological processes and cellular pathways in response to ionizing radiation using a systems biology approach.

Materials And Methods: Analysis of gene ontology shows that 80, 42, 25, and 35 genes have roles in the biological process, molecular function, the cellular process, and immune system pathways, respectively.

Pathway enrichment analysis of virus-host interactome and prioritization of novel compounds targeting the spike glycoprotein receptor binding domain-human angiotensin-converting enzyme 2 interface to combat SARS-CoV-2.

SARS-CoV-2 has become a pandemic causing a serious global health concern. The absence of effective drugs for treatment of the disease has caused its rapid spread on a global scale. Similarly to the SARS-CoV, the SARS-CoV-2 is also involved in a complex interplay with the host cells.