Computational insights and experimental breakthroughs in identifying next-generation acetylcholinesterase inhibitors.

The study aimed to identify the potential acetylcholinesterase (AChE) inhibitors for effective Alzheimer's treatment from existing FDA-approved drugs through a drug repurposing technique via computational tools. Further, to evaluate the anti-Alzheimer's potency of the identified drug with the help of a suitable drug delivery system through in vivo pharmacological studies. The molecular docking and dynamics simulation studies indicated that letrozole has a significant binding affinity of -9.

Pharmaco-informatics screening of biomolecules targeting FOXO6 for chronic kidney disease therapy.

Objective: Ginger, scientifically known as , is a plant root that has a variety of therapeutic applications, including the treatment of nausea, inflammation, digestive problems, and management of renal function in chronic kidney disease (CKD). CKD is a life-threatening condition that, if untreated, leads to organ damage and is acknowledged as a global health concern. The present study aims at predicting bioactive compounds from that were identified through gas chromatography-mass spectroscopy (GC-MS), with the potential against a selected target of CKD, and was investigated using a pharmaco-informatics approach.

Emerging therapeutic strategies and opportunities in targeting protein pathways for breast cancer treatment: a critical review.

Understanding breast cancer at a molecular level is essential for developing effective treatments due to its significant impact on women's mortality rates globally. Targeted medicines focus on specific proteins crucial to breast cancer progression, offering a promising treatment avenue. These proteins, often overexpressed or mutated in cancer cells, are vital for cell proliferation, division, and survival.

ATAD2 bromodomain in cancer therapy: current status and future perspectives.

ATPase family AAA domain-containing protein 2, or ATAD2, is a novel carcinogen, essential for cancer development, chromatin remodeling, and transcriptional control. It contains a bromodomain, which binds to acetylated histones to control gene expression. It also impacts pathways that regulate the cell cycle, DNA replication, and hormone signalling.

Exploring Placental Protein-Target Protein Interactions: In Silico and In Vitro Approaches for Osteoarthritis Therapy.

Background: Osteoarthritis (OA) is a persistent joint condition marked by gradual softening and breakdown of articular cartilage. Current research in OA treatment explores biologics that target proinflammatory cytokines and proteases, as well as promote chondrocyte regeneration and cartilage repair. Human placental tissues, abundant in anti-catabolic factors, can mitigate cartilage degradation by inhibiting protease expression and maintaining cartilage homeostasis in the presence of anabolic factors.

Development and evaluation of S-carboxymethyl-L-cystine-loaded solid lipid nanoparticles for Parkinson's disease in murine and zebrafish models.

Parkinson's disease (PD) is an advanced neurodegenerative condition distinguished by the rapid decline of dopamine neurons in the midbrain, leading to an imbalance in dopamine and acetylcholine levels, precipitating associated symptoms. The main objective of this work was to fabricate solid lipid nanoparticles (SLNs) loaded with S-carboxymethyl-L-cystine (SC) for enhanced delivery to the brain. This study examines the impact of these SLNs on rotenone (RT) caused Parkinson's disease (PD) in both rat and zebrafish models.

Targeting the PI3K Pathway: Advancements and Achievements in Breast Cancer Therapy.

Breast cancer is a complex disease caused by the aberrant and unchecked proliferation of breast cells, which leads to the development of tumours. In various types of cancer, the Phosphoinositide 3- kinase/Protein kinase B (PKB, also known as Akt (PI3K/Akt) signalling pathway, is essential for controlling cell survival, metastasis, and metabolism. Currently, marketed PI3K inhibitors for treating breast cancer face several issues, including toxicity, resistance, etc.

Revolutionizing Cancer Immunotherapy: Emerging Nanotechnology-Driven Drug Delivery Systems for Enhanced Therapeutic Efficacy.

Cancer immunotherapy is an innovative way of treating cancer by stimulating individual cells to overcome cancer. Widespread biomedical studies were carried out with the aim of exploring immunotherapy cancer therapeutics, and this review spotlights some mechanisms in which it was developed, namely immune checkpoint inhibitors (E.G PD-1/PD-L1, CTLA-4), adoptive cell therapy (e.

Surface receptor-targeted protein-based nanocarriers for drug delivery: advances in cancer therapy.

Significant progress has been made in cancer therapy with protein-based nanocarriers targeted directly to surface receptors for drug delivery. The nanocarriers are a potentially effective solution for the potential drawbacks of traditional chemotherapy, such as lack of specificity, side effects, and development resistance. Peptides as nanocarriers have been designed based on their biocompatible, biodegradable, and versatile functions to deliver therapeutic agents into cancer cells, reduce systemic toxicity, and maximize therapy efficacy through utilizing targeted ligands such as antibodies, amino acids, vitamins, and other small molecules onto protein-based nanocarriers and thus ensuring that drugs selectively accumulate in the cancer cells instead of healthy organs/drug release at a target site without effects on normal cells, which inherently caused less systemic toxicity/off-target effect.

Pharmacoinformatics-based prediction of Checkpoint kinase-1 inhibitors from Momordica charantia Linn. for cancer.

Checkpoint kinase 1 (Chk-1), a serine/threonine kinase family protein, is an emerging target in cancer research owing to its crucial role in cell cycle arrest. Therefore, we aimed to predict potential Chk-1 inhibitors from Momordica charantia Linn., using high-throughput molecular docking.

Alzheimer's Disease Protein Targets: Comprehensive Review and Future Directions.

Alzheimer's disease (AD) is a gradual degenerative ailment of the nervous system that is marked by the buildup of amyloid-β plaques and neurofibrillary tangles. This accumulation causes problems with the connections between nerve cells and the loss of these cells. This review paper explores the complex pathophysiology of AD, analyzing the neuronal loss reported in key brain regions like the entorhinal cortex, amygdala, hippocampus, and cortical association areas.

Advancements in breast cancer therapy: The promise of copper nanoparticles.

Background: Breast cancer (BC) is the most prevalent cancer among women worldwide and poses significant treatment challenges. Traditional therapies often lead to adverse side effects and resistance, necessitating innovative approaches for effective management.

Objective: This review aims to explore the potential of copper nanoparticles (CuNPs) in enhancing breast cancer therapy through targeted drug delivery, improved imaging, and their antiangiogenic properties.

Fabrication of folic acid-conjugated pyrimidine-2(5H)-thione-encapsulated curdlan gum-PEGamine nanoparticles for folate receptor targeting breast cancer cells.

In this study 5-((2-((3-methoxy benzylidene)-amino)-phenyl)-diazenyl)-4,6-diphenyl pyrimidine-2(5H)-thione was synthesized. The pharmacological applications of pyrimidine analogs are restricted due to their poor pharmacokinetic properties. As a solution, a microbial exopolysaccharide (curdlan gum) was used to synthesize folic acid-conjugated pyrimidine-2(5H)-thione-encapsulated curdlan gum-PEGamine nanoparticles (FA-Py-CG-PEGamine NPs).

A Comprehensive Review of Capsaicin and Its Role in Cancer Prevention and Treatment.

This study examines the fundamental chemical mechanisms responsible for capsaicin's advantageous impact on cancer, specifically investigating its influence on several biological processes such as inflammation in cancer metastasis, apoptosis, angiogenesis, and cellular proliferation. This entity's connections with other signaling pathways, including PI3K/AKT, NF-B, and TRPV channels, which have been linked to tumor growth, are thoroughly examined in this work. This study presents a thorough analysis of preclinical studies and clinical trials investigating the efficacy of capsaicin in treating many forms of cancer, such as breast, prostate, colorectal, pancreatic, and others.

An Integrated Computational and Experimental Approach to Formulate Tamanu Oil Bigels as Anti-Scarring Agent.

Tamanu oil has traditionally been used to treat various skin problems. The oil has wound-healing and skin-regenerating capabilities and encourages the growth of new skin cells, all of which are helpful for fading scars and hyperpigmentation, as well as promoting an all-around glow. The strong nutty odor and high viscosity are the major disadvantages associated with its application.

Optimization of ultrasound-assisted extraction of bioactive chemicals from (L.) R.Br. using response surface methodology and adaptive neuro-fuzzy inference system.

Unlabelled: This study was designed to optimize the ultrasound-assisted extraction (UAE) of bioactive chemicals from (L.) R.Br.

Optimization of ultrasound-aided extraction of bioactive ingredients from Vitis vinifera seeds using RSM and ANFIS modeling with machine learning algorithm.

Plant materials are a rich source of polyphenolic compounds with interesting health-beneficial effects. The present study aimed to determine the optimized condition for maximum extraction of polyphenols from grape seeds through RSM (response surface methodology), ANFIS (adaptive neuro-fuzzy inference system), and machine learning (ML) algorithm models. Effect of five independent variables and their ranges, particle size (X: 0.

Elucidating the role of phytocompounds from var. italic (Broccoli) on hyperthyroidism: an in-silico approach.

Unlabelled: Thyroid hormone (TH) plays a crucial role in regulating the metabolism in every cell and all organs in of the human body. TH also control the rate of calorie burning, body weight, and function of the heartbeat. Therefore, the aim of the present study is to investigate the role of phytocompounds from var.

Linn. extract improves aphrodisiac performance in diabetes-induced male Wister rats.

Male sexual dysfunction is considered one of the major consequences of diabetes mellitus. The medicinal plant, Linn. is believed to have numerous therapeutic effects, including anti-diabetic, anti-obesity, aphrodisiac, and a sexual behaviour-enhancing properties.

A Review of PARP-1 Inhibitors: Assessing Emerging Prospects and Tailoring Therapeutic Strategies.

Eukaryotic organisms contain an enzyme family called poly (ADP-ribose) polymerases (PARPs), which is responsible for the poly (ADP-ribosylation) of DNA-binding proteins. PARPs are members of the cell signaling enzyme class. PARP-1, the most common isoform of the PARP family, is responsible for more than 90% of the tasks carried out by the PARP family as a whole.

Pharmacoinformatics-based identification of phytochemicals from Swartz. fruits as potential inhibitors for MAPK14 protein.

Plants and phytocompounds gained more attention because of their unrivalled variety of chemical diversity. In this view, the present study was executed to predict the anticancer potential of Swartz. fruits derived phytocompounds against one of the breast cancer target proteins (MAPK14, PDB ID: 5ETA, resolution: 2.

Virtual Screening of a Marine Natural Product Database for In Silico Identification of a Potential Acetylcholinesterase Inhibitor.

Alzheimer's disease is characterized by amyloid-beta aggregation and neurofibrillary tangles. Acetylcholinesterase (AChE) hydrolyses acetylcholine and induces amyloid-beta aggregation. Acetylcholinesterase inhibitors (AChEI) inhibit this aggregation by binding to AChE, making it a potential target for the treatment of AD.

An In Silico Molecular Modelling-Based Prediction of Potential Keap1 Inhibitors from (L.) R.Br. against Oxidative-Stress-Induced Diseases.

The present study investigated the antioxidant potential of aqueous methanolic extracts of (L.) R.Br.

evaluation of some commercially available terpenoids as spike glycoprotein of SARS-CoV-2 - inhibitors using molecular dynamic approach.

Coronavirus, an extremely contagious infections disease had a harmful effect on the world's population. It is a family of enveloped, single-stranded, positive-strand RNA viruses of Nidovirales order belongs to coroviridae family. At present, worldwide several lakhs of deaths and several billions of infections have been reported.

A Review on Artificial Intelligence Approaches and Rational Approaches in Drug Discovery.

Artificial intelligence (AI) speeds up the drug development process and reduces its time, as well as the cost which is of enormous importance in outbreaks such as COVID-19. It uses a set of machine learning algorithms that collects the available data from resources, categorises, processes and develops novel learning methodologies. Virtual screening is a successful application of AI, which is used in screening huge drug-like databases and filtering to a small number of compounds.