Sennoside A from Cassia angustifolia as a mixed-type inhibitor of DPP-IV: Integrative in vitro, in silico, and kinetic characterization.

Type 2 diabetes mellitus represents a growing global health crisis, with India alone projected to surpass 124 million cases by 2040. Its multifactorial pathophysiology-including oxidative stress, insulin resistance, β-cell dysfunction, and impaired incretin signaling-is often inadequately addressed by existing therapies, which may lose efficacy and cause side effects over time. This highlights the need for safer, multi-targeted agents from natural sources.

Integrative bioinformatics and drug repurposing for metastatic prostate cancer: identifying novel therapeutic targets by transcriptional profiling and molecular Modeling.

Metastasis is one of the leading factors of cancer-related deaths worldwide. New potential targets and treatment strategies are needed to extend survival and enhance the quality of life for these patients. We performed an in-depth bioinformatics analysis to identify potential genes and associated potential therapeutic compounds for metastasis of prostate adenocarcinoma.

Biochanin A, an isoflavone isolated from Roxb. ex DC., leaves promote ROS-mediated and caspase-dependent apoptosis in lung adenocarcinoma cells.

The objective of this study was to isolate and characterize a cytotoxic compound from the hydromethanolic extract of Roxb. ex DC. leaves using the cold percolation technique.

Prenatal opioid exposure alters pain perception and increases long-term health risks in infants with neonatal opioid withdrawal syndrome.

Background: Opioids are often prescribed for pain relief, yet they pose risks such as addiction, dependence, and overdose. Pregnant women have unique vulnerabilities to opioids and infants born to opioid-exposed mothers could develop neonatal opioid withdrawal syndrome (NOWS). The study of opioid-induced epigenetic changes in chronic pain is in its early stages.

MurG as a potential target of quercetin in Staphylococcus aureus supported by evidence from subtractive proteomics and molecular dynamics.

The rise of methicillin-resistant Staphylococcus aureus (MRSA) as a major public health threat underscores a critical need for new antibacterial strategies. Quercetin is a naturally occurring flavonoid with a range of bioactivities, including antibacterial activity against S. aureus.

Cytotoxic and immunomodulatory properties of Tinospora cordifolia, Boerhaavia diffusa, Berberis aristata, and Ocimum basilicum extracts against HPV-positive cervical cancer cell line.

Background: Cervical cancer remains a significant public health concern, especially for low-and middle-income countries. This study explores the dual potential of medicinal plant extracts as both anticancer agents and immunomodulators, particularly in HPV-positive cervical cancer, while also addressing the limitations of conventional chemotherapy.

Methods: Extracts from Tinospora cordifolia, Boerhaavia diffusa, Berberis aristata, and Ocimum basilicum were tested on CaSki and HEK 293 cells alongside cisplatin.

Impaired Molecular Mechanisms Contributing to Chronic Pain in Patients with Hidradenitis Suppurativa: Exploring Potential Biomarkers and Therapeutic Targets.

Hidradenitis suppurativa (HS) is a chronic skin condition that primarily affects areas with dense hair follicles and apocrine sweat glands, such as the underarms, groin, buttocks, and lower breasts. Intense pain and discomfort in HS have been commonly noted, primarily due to the lesions' effects on nearby tissues. Pain is a factor that can influence DNA methylation patterns, though its exact role in HS is not fully understood.

Development of coumarin-inspired bifunctional hybrids as a new class of anti-Alzheimer's agents with potent efficacy.

Considering the multifactorial and complex nature of Alzheimer's disease and the requirement of an optimum multifunctional anti-Alzheimer's agent, a series of triazole tethered coumarin-eugenol hybrid molecules was designed as potential multifunctional anti-Alzheimer's agents using donepezil and a template. The designed hybrid molecules were synthesized a click chemistry approach and preliminarily screened for cholinesterase and Aβ aggregation inhibition. Among them, AS15 emerged as a selective inhibitor of AChE (IC = 0.

Hepatoprotective effects of phytochemicals and plant extracts against chemotherapy-induced liver damage in animal models: a systematic review.

Chemotherapy, a cornerstone of cancer treatment, is frequently marred by its hepatotoxic effects, which can significantly impede therapeutic efficacy. This systematic review meticulously evaluates the hepatoprotective properties of phytochemicals and plant extracts against chemotherapy-induced liver damage, primarily in experimental animal models. Following the Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) guidelines, an exhaustive search was conducted across databases like SCOPUS, PubMed, and Web of Science, culminating in the inclusion of 61 pertinent studies.

Integrative bioinformatic analysis to identify potential phytochemical candidates for glioblastoma.

Glioblastoma (GBM) is one of the most malignant forms of cancer with the lowest survival ratio. Our study aims to utilize an integrated bioinformatic analysis to identify hub genes against GBM and explore the active phytochemicals with drug-like properties in treating GBM. The study employed databases of DisGenet, GeneCards, and Gene Expression Omnibus to retrieve GBM-associated genes, revealing 142 overlapping genes.

Decoding the structure of isopentenyl Diphosphate Delta-Isomerase protein from Vahl.

Senna ( Vahl.) is an important medicinal plant used in traditional and modern systems medicine to manage constipation. While various treatment strategies exist, there is growing interest in utilizing traditional herbal medicines like Indian Senna as a natural alternative.

Antimicrobial Resistance Surveillance in Human Pathogens in Ahmedabad: A One-Year Prospective Study.

Antimicrobial resistance (AMR) is an escalating global concern, particularly in developing countries like India. A 1-year prospective study was conducted on AMR in human pathogens from Ahmedabad, India. The study aimed to generate an evidence-based database on the AMR profile of pathogens in this region.

Multidisciplinary advances in kombucha fermentation, health efficacy, and market evolution.

Kombucha, a fermented tea beverage, has seen a significant rise in global popularity. This increase is attributed to its reported health benefits and extensive cultural heritage. The comprehensive review examines kombucha through microbiology, biochemistry, and health sciences, highlighting its therapeutic potential and commercial viability.

Sexual dimorphism in neurobehavioural phenotype and gut microbial composition upon long-term exposure to structural analogues of bisphenol-A.

Bisphenol S (BPS) and Bisphenol F (BPF), the analogues of the legacy endocrine disrupting chemical, Bisphenol A (BPA) are ubiquitous in the environment and present in various consumer goods, and potentially neurotoxic. Here, we studied sex-specific responses of bisphenols on behavioural phenotypes, including their association with pro-inflammatory biomarkers and altered neurotransmitters levels, and the key gut microbial abundances. Neurobehavioural changes, using standard test battery, biochemical and molecular estimations for inflammatory cytokines, neurotransmitters, and oxido-nitrosative stress markers, gene expression analysis using qRT-PCR, H&E based histological investigations, gut permeability assays and Oxford Nanopore-based 16S-rRNA metagenomics sequencing for the gut microbial abundance estimations were performed.

The development of thymol-isatin hybrids as broad-spectrum antibacterial agents with potent anti-MRSA activity.

Bacterial resistance toward available therapeutic agents has become a nightmare for the healthcare system, causing significant mortality as well as prolonged hospitalization, thereby needing the urgent attention of research groups working on antimicrobial drug development worldwide. Molecular hybridization is a well-established tool for developing multifunctional compounds to tackle drug resistance. Inspired by the antibacterial profiles of isatin and thymol, along with the efficiency of a triazole linker in molecular hybridization, herein, we report the design, synthesis and antibacterial activity of a novel series of triazole tethered thymol-isatin hybrids.

Comprehensive computational investigation for ligand recognition and binding dynamics of SdiA: a degenerate LuxR -type receptor in Klebsiella pneumoniae.

SdiA is a LuxR-type receptor that controls the virulence of Klebsiella pneumoniae, a Gram-negative bacterium that causes various infections in humans. SdiA senses exogenous acyl-homoserine lactones (AHLs) and autoinducer-2 (AI-2), two types of quorum sensing signals produced by other bacterial species. However, the molecular details of how SdiA recognizes and binds to different ligands and how this affects its function and regulation in K.

Pinpointing top inhibitors for GSK3β from pool of indirubin derivatives using rigorous computational workflow and their validation using molecular dynamics (MD) simulations.

Glycogen synthase kinase-3β (GSK3β) is a pivotal protein kinase implicated in a spectrum of debilitating diseases, encompassing cancer, diabetes, and neurodegenerative disorders. While the therapeutic potential of GSK3β inhibition is widely recognized, there remains an unmet need for a rigorous, systematic analysis probing the theoretical inhibition dynamics of a comprehensive library of indirubin derivatives against GSK3β using advanced computational methodologies. Addressing this gap, this study embarked on an ambitious endeavor, leveraging indirubin-a renowned scaffold-as a template to curate a vast library of 1000 indirubin derivatives from PubChem.

Discovery of triazole tethered thymol/carvacrol-coumarin hybrids as new class of α-glucosidase inhibitors with potent in vivo antihyperglycemic activities.

Keeping in view the inhibitory potential of monoterpenes thymol and carvacrol as well as coumarin nucleus against α-glucosidase, novel series of thymol/carvacrol-coumarin hybrids was designed, synthesized and evaluated for α-glucosidase inhibitory potential. Among the series of hybrid molecules, AS14 with IC value of 4.32 ± 0.

A Comprehensive in vitro and in silico Assessment on Inhibition of CYP51B and Ergosterol Biosynthesis by Eugenol in Rhizopus oryzae.

Mucormycosis, also known as Zygomycosis, is a disease caused by invasive fungi, predominantly Rhizopus species belonging to the Order of Mucorales. Seeing from the chemistry perspective, heterocyclic compounds with an "azole" moiety are widely employed as antifungal agent for minimising the effect of mucormycosis as a prescribed treatment. These azoles serve as non-competitive inhibitors of fungal CYP51B by predominantly binding to its heme moiety, rendering its inhibition.

Potential dual inhibition of SE and CYP51 by eugenol conferring inhibition of Candida albicans: Computationally curated study with experimental validation.

Ergosterol is the key sterol component in the cell membrane of fungi including moulds and yeasts. Any decrease in the levels of ergosterol in the cell membrane of fungi render them venerable to cell membrane damage and even its death. Majority of antifungal drug targets the key enzymes involved in ergosterol biosynthesis pathway.

Interactive bioinformatics analysis for the screening of hub genes and molecular docking of phytochemicals present in kitchen spices to inhibit CDK1 in cervical cancer.

Cervical cancer (CC) is the world's fourth most prevalent cancer among women. The mortality rate of cervical cancer increases each year due to a lack of early diagnosis. Our study aims to find potential genes linked to cervical cancer and validate the findings using docking analysis.

Perceiving SARS-CoV-2 Mpro and PLpro dual inhibitors from pool of recognized antiviral compounds of endophytic microbes: an in silico simulation study.

Coronavirus disease 2019 (COVID-19) persists and shook the global population where the endgame to this pandemic is brought on by developing vaccines in record-breaking time. Nevertheless, these vaccines are far from perfect where their efficiency ranges from 65 to 90%; therefore, vaccines are not the one only solution to overcome this situation, and apart from administration of vaccines, the scientific community is at quest for finding alternative solutions to incumber SARS-CoV-2 infection. In this study, our research group is keen on identifying a bioactive molecule that is independent in its mode of action from existing vaccines which can potentially target the SARS-CoV-2 virus replicative efficacy.

Endophytic fungi: A treasure trove of novel anticancer compounds.

Cancer is a multifactorial disease with a convoluted genesis and progression. The emergence of multidrug resistance to presently be offered drug and relapse is by far, the most critical concern to tackle this deteriorating disease. Henceforth, there is undeniably an inflated necessity for safe, promising, and less harmful new anticancer drugs.

Unravelling the antifungal mode of action of curcumin by potential inhibition of CYP51B: A computational study validated in vitro on mucormycosis agent, Rhizopus oryzae.

Like human, fungi too are known to share lot of structural similarities amongst their CYPs (Cytochrome P450 super family of enzymes) which allows antifungal 'azole' compounds to interact with CYPs of human. Clotrimazole, an 'azole' antifungal drug, is a known inhibitor of fungal CYP named CYP51B. Curcumin, a phytochemical obtained from Curcuma longa has the ability to interact with several different human CYPs to induce inhibition.