Structural and theoretical exploration of a multi-methoxy chalcone: Synthesis, quantum theory, electrostatics, molecular packing, DFT analysis, and in-silico anti-cancer evaluation.

This study explores the pharmacological potential of chalcones through a multidisciplinary approach, including synthesis, quantum theory, molecular electrostatics, and density functional theory (DFT) calculations. The synthesized compound, analyzed via single crystal X-ray diffraction, crystallized in the triclinic system (space group P-1) with C-H⋯O interactions stabilizing its structure. Hirshfeld surface analysis confirms these interactions, with H-H contacts dominating (45.

An Overview of Cancer Biology, Pathophysiological Development and It's Treatment Modalities: Current Challenges of Cancer anti-Angiogenic Therapy.

A number of conditions and factors can cause the transformation of normal cells in the body into malignant tissue by changing the normal functions of a wide range of regulatory, apoptotic, and signal transduction pathways. Despite the current deficiency in fully understanding the mechanism of cancer action accurately and clearly, numerous genes and proteins that are causally involved in the initiation, progression, and metastasis of cancer have been identified. But due to the lack of space and the abundance of details on this complex topic, we have emphasized here more recent advances in our understanding of the principles implied tumor cell transformation, development, invasion, angiogenesis, and metastasis.

Synthesis, crystal structure, DFT, Hirshfeld surface analysis, energy frameworks and in-Silico drug-targeting PFKFB3 kinase of novel triazolequinoxalin derivative (TZQ) as a therapeutic Strategy against cancer.

Overall, drug design is a dynamic and evolving field, with researchers constantly working to improve their understanding of molecular interactions, develop new computational methods, and explore innovative techniques for creating effective and safe medications. The process can involve steps such as the identification of targets, the discovery of lead compounds, lead optimization, preliminary testing, human trials, regulatory approval and finally post-marketing surveillance, all aimed at bringing a new drug from concept to market. In this article, the synthesis of the novel triazolequinoxalin () 1-((1-hexyl-1H-1,2,3-triazol-5-yl)methyl)-3-phenylquinoxalin-2(1H)-one () is reported.

Exploring DSSC Efficiency Enhancement: SQI-F and SQI-Cl Dyes with Iodolyte Electrolytes and CDCA Optimization.

This investigation delves into the potential use of halogen bonding to enhance both the short-circuit current () and overall efficiency of dye-sensitized solar cells (DSSCs). Specifically, we synthesized two distinct dyes, SQI-F and SQI-Cl, and characterized them using FT-IR, HNMR, C NMR, and mass spectroscopy. These dyes are based on the concept of incorporating halogen atoms within unsymmetrical squaraine structures with a donor-acceptor-donor (D-A-D) configuration.

Seed Extract-Mediated Synthesis of Zinc Oxide Nanoparticles: Structural, Morphological, Optical, Hemolysis, and Antibacterial Studies.

Nanomaterials have unique physicochemical properties compared to their bulk counterparts. Besides, biologically synthesized nanoparticles (NPs) have proven superior to other methods. This work aimed to biosynthesize zinc oxide (ZnO) NPs using an aqueous extract of seed.

Magnesium Bismuth Ferrite Nitrogen-Doped Carbon Nanomagnetic Perovskite: Synthesis and Characterization as a High-Performance Electrode in a Supercapacitor for Energy Storage.

Bismuth ferrite (BiFeO) is regarded as an important ABO perovskite in the areas of energy storage and electronics. A high-performance novel MgBiFeO-NC nanomagnetic composite (MBFO-NC) electrode was prepared using a perovskite ABO-inspired method as a supercapacitor for energy storage. The electrochemical behavior of the perovskite BiFeO has been enhanced by magnesium ion doping in the basic aquatic electrolyte as the A-site.

Flaxseed oil ameliorates mercuric chloride-induced liver damage in rats.

Background: Mercury is a relentless pollutant, and its toxicity contributes to significant health problems due to exposure to the environment. The present study has determined the impact of flaxseed oil on mercuric chloride (HgCl)-mediated hepatic oxidative toxicity in rats.

Methods: Twenty-four healthy male Wistar rats were divided into four groups with six animals in each group.

Crystal structure, Hirshfeld surface analysis and density functional theory study of 1-nonyl-3-phenyl-quinoxalin-2-one.

In the title mol-ecule, CHNO, the phenyl ring is inclined to the quinoxaline ring system at a dihedral angle of 20.40 (9)°. In the crystal, C-H⋯O inter-actions between neighbouring mol-ecules form chains along the -axis direction.

Crystal structure, Hirshfeld surface analysis and density functional theory study of benzyl 2-oxo-1-(prop-2-yn-1-yl)-1,2-di-hydro-quinoline-4-carboxyl-ate.

The title mol-ecule, CHNO, adopts a -shaped conformation with the carboxyl group nearly coplanar with the di-hydro-quinoline unit. In the crystal, corrugated layers are formed by C-H⋯O hydrogen bonds and are stacked by C-H⋯π(ring) inter-actions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (43.

Tumor angiogenesis: Current challenges and therapeutic opportunities.

Angiogenesis plays an important role in the development of cancer since it allows for the delivery of oxygen, nutrients, and growth factors as well as tumor dissemination to distant organs. Inhibition of angiogenesis is an important strategy for the prevention of multiple solid tumors that depend on cutting or at least reducing the blood supply to tumor micro-regions, resulting in pan-hypoxia and pan-necrosis within solid tumor tissues. These drugs are an important part of treatment for some types of cancer.

Modulation of DNA damage response by targeting ATM kinase using newly synthesized di-phenoxy acetamide (DPA) analogs to induce anti-neoplasia.

Background: Imbalance and instability in the structure of the DNA have become major characteristics of cancer. In response to DNA damage, DNA damage response (DDR) protein, ataxia telangiectasia mutated (ATM), plays a pivotal role in the modulation of regulatory regions responsible for inhibition of apoptosis, thereby neoplastic progression.

Methods: A new series of DPA (7a-t) were synthesized, characterized.

Targeting HIF-1α by newly synthesized Indolephenoxyacetamide (IPA) analogs to induce anti-angiogenesis-mediated solid tumor suppression.

Background: Hypoxic microenvironment is a common feature of solid tumors, which leads to the promotion of cancer. The transcription factor, HIF-1α, expressed under hypoxic conditions stimulates tumor angiogenesis, favoring HIF-1α as a promising anticancer agent. On the other hand, synthetic Indolephenoxyacetamide derivatives are known for their pharmacological potentiality.

Synthesis, structural characterization, and DFT studies of anti-cancer drug -(2-Aminophenyl)-2-(4-bromophenoxy)acetamide.

Drug design is an integrated and developing system that portends an era of a novel and safe tailored drugs. It involves studying the effects of biologically active synthetic, semi-synthetic, and natural compounds based on molecular interactions in terms of molecular structure with activated functional groups or its unique physicochemical properties involved. The title compound, -(2-aminophenyl)-2-(4-bromophenoxy) acetamide (), was synthesized in a good yield and characterized by different spectroscopic techniques (H, CNMR, and LC-MS) and finally, the structure was confirmed by X-ray diffraction (XRD) studies.

Molecular docking and synthesis of caffeic acid analogous and its anti-inflammatory, analgesic and ulcerogenic studies.

A series of caffeic acid (CA) derivatives 7a-j were synthesized via etherification and coupling action and their chemical structures were elucidated spectroscopically. Motivated by the various biological activities displayed by CA derivatives such as anti-inflammatory, antiviral, anticancer and antioxidant and also based on its extensively consumption in the human diet. In the present work, the newly synthesized compounds 7a-j were evaluated for anti-inflammatory and analgesic action and most of them exerted comparable activity to the reference compound celecoxib.