Identification and evaluation of pyrimidine based CDK6 inhibitors against glioblastoma using integrated computational approaches.

Cyclin-dependent kinases (CDKs) are crucial for controlling the cell cycle, and many malignancies are linked to CDK dysfunction. Therefore, CDKs are desirable targets for cancer treatment. Since abnormal expression of CDK4/6 is the etiology of glioblastoma, it is imperative to investigate the mechanism underlying CDK4/6 selectivity for inhibitors compared to CDK1/2, another member of the family.

Evaluating Allium lycaonicum Phytochemicals as CCR5 Inhibitors for HIV Therapy: A Computational Study.

CCR5 is a G protein-coupled receptor and a key therapeutic target for human immunodeficiency virus (HIV)-mediated infections, including acquired immunodeficiency syndrome (AIDS). Studies have demonstrated the therapeutic potential of bioactive compounds from ethnomedicinal plants in inhibiting HIV pathogenesis. This study aimed to identify the molecular mechanisms underlying the therapeutic activity of ethnomedicinal phytochemicals against CCR5 through an in silico approach.

Multiscale computational evaluation of Vitex trifolia phytochemicals as VEGFR2 inhibitors for targeted breast cancer therapy.

Breast cancer (BC), the second most common cancer, is a genetically heterogeneous disease driven by angiogenesis, cell growth, metastasis, and oxidative stress. VEGFR2, a key angiogenesis regulator, presents a potential target for inhibiting the angiogenic process essential for tumor growth. The present study aimed to investigate the therapeutic potential of phytochemicals of Vitex trifolia to inhibit VEGFR2 for BC.

Unraveling the genetic connections for mitochondrial DNA control region and breast cancer susceptibility.

Breast cancer, a complex global health concern, has predominantly been studied for nuclear DNA variations. However, the role of mitochondrial DNA (mtDNA) haplogroups in breast cancer susceptibility, especially in Pakistan, remains underexplored. This case-control study investigates the association between mtDNA haplogroups and breast cancer in Pakistan.

Navigating PROTACs in Cancer Therapy: Advancements, Challenges, and Future Horizons.

Proteolysis Targeting Chimeras (PROTACs) have revolutionized cancer therapy by offering a selective and innovative approach to degrade key oncogenic proteins associated with various malignancies. These hybrid molecules exploit the ubiquitin-proteasome system, facilitating the degradation of target proteins through an event-driven mechanism, thereby overcoming drug resistance and enhancing selectivity. With diverse targets including androgen receptors, BTK, estrogen receptors, BET proteins, and BRAF, PROTACs offer a versatile strategy for personalized cancer treatment.

Advancing brain tumor therapy: unveiling the potential of PROTACs for targeted protein degradation.

The long-term treatment of malignancies, particularly brain tumors, is challenged by abnormal protein expression and drug resistance. In terms of potency, selectivity, and overcoming drug resistance, Proteolysis Targeting Chimeras (PROTACs), a cutting-edge method used to selectively degrade target proteins, beats traditional inhibitors. This review summarizes recent research on using PROTACs as a therapeutic strategy for brain tumors, focusing on their mechanism, benefits, limitations, and the need for optimization.

Identification of novel natural compounds against CFTR p.Gly628Arg pathogenic variant.

Cystic fibrosis transmembrane conductance regulator (CFTR) protein is an ion channel found in numerous epithelia and controls the flow of water and salt across the epithelium. The aim of our study to find natural compounds that can improve lung function for people with cystic fibrosis (CF) caused by the p.Gly628Arg (rs397508316) mutation of CFTR protein.

Silibinins and curcumin as promising ligands against mutant cystic fibrosis transmembrane regulator protein.

Cystic Fibrosis Transmembrane Regulator (CFTR) is a significant protein that is responsible for the movement of ions across cell membranes. The cystic fibrosis (CF) occur due to the mutations in the CFTR gene as it produces the dysfunctional CFTR protein. The sequence of CFTR protein as a target structure was retrieved from UniProt and PDB database.

In silico analysis of the Val66Met mutation in BDNF protein: implications for psychological stress.

The brain-derived neurotrophic factor (BDNF) involves stress regulation and psychiatric disorders. The Val66Met polymorphism in the BDNF gene has been linked to altered protein function and susceptibility to stress-related conditions. This in silico analysis aimed to predict and analyze the consequences of the Val66Met mutation in the BDNF gene of stressed individuals.

Natural compound targeting BDNF V66M variant: insights from in silico docking and molecular analysis.

Brain-Derived Neurotrophic Factor (BDNF) is a neurotrophin gene family gene that encodes proteins vital for the growth, maintenance, and survival of neurons in the nervous system. The study aimed to screen natural compounds against BDNF variant (V66M), which affects memory, cognition, and mood regulation. BDNF variant (V66M) as a target structure was selected, and Vitamin D, Curcumin, Vitamin C, and Quercetin as ligands structures were taken from PubChem database.