Design, synthesis, biological evaluation and multi spectroscopic studies of novel 2-styrylquinoline-carboxamide derivatives as potential DNA intercalating anticancer agents.

In this study, novel 2-styrylquinoline derivatives possessing a planar aromatic system and a flexible side chain with an amino substituent were designed and synthesized as DNA-intercalating antitumor agents. The cytotoxic activity of the synthesized compounds was evaluated against four cancer cell lines including MCF-7 (breast cancer cells), A549 (lung epithelial cancer cells), HCT116 (colon cancer cells) and normal cell line L929 (mouse fibroblast cell line). The results displayed that the anti-cancer activity of the target quinolines is sensitive to the lipophilic nature of the C-6 and C-7 quinoline substituents.

Evaluating binding behavior of quercetin to human serum albumin and calf thymus DNA: Insights from molecular dynamics, spectroscopy, and apoptotic pathway regulation.

In this work, we sought to apprehend quercetin binding affinity and its interaction behavior in complex with human serum albumin (HSA) and calf thymus DNA (ctDNA) through multi spectroscopy and molecular dynamics and also evaluated its effects on colorectal cancer. The binding constants of ctDNA-quercetin and HSA-quercetin complexes at 298 K, which were calculated to be (2.67 ± 0.

Synthesis and Molecular Dynamic Simulation of Novel Cationic and Non-cationic Pyrimidine Derivatives as Potential G-quadruplex-ligands.

Background: Drug resistance has been a problem in cancer chemotherapy, which often causes shortterm effectiveness. Further, the literature indicates that telomere G-quadruplex could be a promising anti-cancer target.

Objective: We synthesized and characterized two new pyrimidine derivatives as ligands for G-quadruplex DNA.

Development of nano-liposomal human growth hormone as a topical formulation for preventing uvb-induced skin damage.

Due to its involvement in skin maintenance and repair, topical administration of recombinant human growth hormone (rhGH) is an interesting strategy for therapeutic purposes. We have formulated and characterized a topical rhGH-loaded liposomal formulation (rhGH-Lip) and evaluated its safety, biological activity, and preventive role against UVB-induced skin damage. The rhGH-Lip had an average size and zeta potential of 63 nm and -33 mV, respectively, with 70 % encapsulation efficiency.

Probing the interaction behavior of Nano-Resveratrol with α-lactalbumin in the presence of β-lactoglobulin and β-casein: spectroscopy and molecular simulation studies.

The main purpose of this research was to evaluate the role of α-lactalbumin (α-LA), β-lactoglobulin (β-LG), and β-Caseins (β-CN) in the binding interaction between Nano Resveratrol (Nano Res), as binary and ternary systems. This investigation was fulfilled through the application of multi-spectroscopic, transmission electron microscopy (TEM), field emission scanning electron microscope (FE-SEM), conductometry, isothermal titration calorimetry (ITC), and molecular dynamics (MD) simulation techniques. Fluorescence spectroscopy observations illustrated the effectiveness of Nano Res throughout the quenching of α-LA, (α-LA-β-LG), and (α-LA-β-CN) complexes, confirming the occurrence of interaction through the combination of static and dynamic mechanisms.

Cellulose nanocrystals from celery stalk as quercetin scaffolds: A novel perspective of human holo-transferrin adsorption and digestion behaviours.

In this study, cellulose nanocrystals (CNCs) were synthesized from celery stalks to be used as the platform for quercetin delivery. Additionally, CNCs and CNCs-quercetin were characterized using the results of scanning electron microscope (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, and zeta potential, while their interactions with human holo-transferrin (HTF) were also investigated. We examined their interaction under physiological conditions through the exertion of fluorescence, resonance light scattering, synchronized fluorescence spectroscopy, circular dichroism, three-dimensional fluorescence spectroscopy, and fluorescence resonance energy transfer techniques.

Spectroscopy and molecular simulation on the interaction of Nano-Kaempferol prepared by oil-in-water with two carrier proteins: An investigation of protein-protein interaction.

In this work, the interaction of human serum albumin (HSA) and human holo-transferrin (HTF) with the prepared Nano-Kaempferol (Nano-KMP) through oil-in-water procedure was investigated in the form of binary and ternary systems by the utilization of different spectroscopy techniques along with molecular simulation and cancer cell experiments. According to fluorescence spectroscopy outcomes, Nano-KMP is capable of quenching both proteins as binary systems by a static mechanism, while in the form of (HSA-HTF) Nano-KMP as the ternary system, an unlinear Stern-Volmer plot was elucidated with the occurrence of both dynamic and static fluorescence quenching mechanisms in the binding interaction. In addition, the two acquired K values in the ternary system signified the existence of two sets of binding sites with two different interaction behaviors.

Investigation on the Effect of Fluorescence Quenching of Calf Thymus DNA by Piperine: Caspase Activation in the Human Breast Cancer Cell Line Studies.

In this study, we determined the interaction of piperine and calf thymus DNA (ct DNA) in Tris-HCl buffer solution at pH = 6.8 and also evaluated the binding mechanism through the data of multi-spectroscopic techniques along with thermal melting and viscosity measurements. The outcomes of fluorescence quenching confirmed the occurrence of interactions between piperine and ctDNA and pointed out the role of piperine as the quencher.

New Perspective on the Interaction Behavior Between Riboflavin and β Lactoglobulin-β Casein Complex by Biophysical Techniques.

Riboflavin (RF) is a vitamin that only exists in plants and microorganisms and must be procured externally by humans. On the other hand, there are two major allergic factors in cow's milk, including β-lactoglobulin (βLG) and β-casein (βCN), while their allergic properties can be eliminated by binding to micronutrients. In this regard, we examined the binding process of RF to βLG and βCN in the binary and ternary systems by different spectroscopies such as zeta potential, electric conductivity, and molecular modeling.

Exploring the binding behavior mechanism of vitamin B to α-Casein and β-Casein: multi-spectroscopy and molecular dynamic approaches.

The aim of this study was to investigate the behavior interaction of α-Casein-B and β-Casein-B complexes as binary systems through the methods of multiple spectroscopic, zeta potential, calorimetric, and molecular dynamics (MD) simulation. Fluorescence spectroscopy denoted the role ofBas a quencher in both cases of α-Casein and β-Casein fluorescence intensities, which also verifies the existence of interactions. The quenching constants of α-Casein-B and β-Casein-B complexes at 298 K in the first set of binding sites were 2.

Cellulose nanocrystals derived from chicory plant: an un-competitive inhibitor of aromatase in breast cancer cells via PI3K/AKT/mTOP signalling pathway.

A significant contributing factor in the development of breast cancer is the estrogens. The synthesis of estrogens is primarily facilitated by aromatase (CYP19), a cytochrome P450 enzyme. Notably, aromatase is expressed at a higher level in human breast cancer tissue compared with the normal breast tissue.

Amino acid-mPEGs: Promising excipients to stabilize human growth hormone against aggregation.

Objectives: Today, the non-covalent PEGylation methods of protein pharmaceuticals attract more attention and possess several advantages over the covalent approach. In the present study, Amino Acid-mPEGs (aa-mPEGs) were synthesized, and the human Growth Hormone (hGH) stability profile was assessed in their presence and absence.

Materials And Methods: aa-mPEGs were synthesized with different amino acids (Trp, Glu, Arg, Cys, and Leu) and molecular weights of polymers (2 and 5 KDa).

Multi spectroscopic and molecular simulation studies of propyl acridone binding to calf thymus DNA in the presence of electromagnetic force.

Here, the interaction behavior between propyl acridones (PA) and calf thymus DNA (ct-DNA) has been investigated to attain the features of the binding behavior of PA with ct-DNA, which includes specific binding sites, modes, and constants. Furthermore, the effects of PA on the conformation of ct-DNA seem to be quite significant for comprehending the medicine's mechanism of action and pharmacokinetics. The project was accomplished through means of absorbance studies, fluorescence spectroscopy, circular dichroism, viscosity measurement, thermal melting, and molecular modeling techniques.

High-efficient synthesis of carbon quantum dots from orange pericarp as fluorescence turn-on probes for Ca and Zn ion detection and their application in trypsin activity characterization.

Objectives: In this work, we propose an efficient preparation process for the synthesis of natural carbon quantum dots (NCQDs) by the usage of orange pericarp as the carbon natural resource, which is performed through hydrothermal treatment and top-down approaches.

Materials And Methods: The structural, morphological, average size, and optical properties of synthesized NCQDs were investigated via dynamic light scattering (DLS), transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), transmission electron microscopy (TEM), atomic force microscopy (AFM), field emission scanning electron microscope (FESEM), energy dispersive x-ray spectroscopy (EDX), ultraviolet-visible spectroscopy (UV-Vis), and fluorescence PL spectra.

Results: The shape of obtained NCQDs was observed to be spherical in the results of TEM analysis with an average size of 6-7 nm which confirms NCQDs essence.

New insights on the binding of butyl-paraben to trypsin: experimental and computational approaches.

Butyl-paraben (BP) is one of the most widely used preservatives in numerous foodstuffs, skin care products, and a variety of drugs, and trypsin is the main digestive enzyme, the research on the binding between the two is essential for human health. In the present paper, the effect of BP on trypsin has been explored using experimental and computational techniques to evaluate BP toxicity at the protein level. The obtained results from molecular docking and kinetic assay revealed BP was embedded in the hydrophobic cavity-S1 binding pocket of the enzyme to inhibit its activity by a competitive model.

Conjugated PNC-27 peptide/PEI-superparamagnetic iron oxide nanoparticles (SPIONs) as a double targeting agent for early cancer diagnosis: study.

Objectives: Superparamagnetic iron oxide nanoparticles (SPIONs) have been considered promising non-invasive imaging tools in medicine. However, their high surface energy leads to NPs aggregation, while non-targeted SPIONs can cause cytotoxic effects on normal cells. In this work, we evaluated the potential of polyethyleneimine (PEI)-SPIONs targeted by PNC-27 peptide as a double targeting agent throughout early cancer diagnosis.

CB1 as a novel target for Ginkgo biloba's terpene trilactone for controlling chemotherapy-induced peripheral neuropathy (CIPN).

The application of antineoplastic chemotherapeutic agents causes a common side effect known as chemotherapy-induced peripheral neuropathy (CIPN) that leads to reducing the quality of patient's life. This research involves the performance of molecular docking and molecular dynamic (MD) simulation studies to explore the impact of terpenoids of Ginkgo biloba on the targets (CB-1, TLR4, FAAH-1, COX-1, COX-2) that can significantly affect the controlling of CIPN's symptoms. According to the in-vitro and in-vivo investigations, terpenoids, particularly ginkgolides B, A, and bilobalide, can cause significant effects on neuropathic pain.

Enzyme activity inhibition properties of new cellulose nanocrystals from Citrus medica L. pericarp: A perspective of cholesterol lowering.

As a waste material, the amazing potential of cellulose nanocrystals (CNCs) isolated from Citrus medica L. pericarp in being a natural resource of lingo-cellulosic products has never been investigated before. In the present study, an alkaline pretreatment and a two-step bleaching procedure were applied to conduct the desired acid hydrolysis by the usage of 64% sulfuric acid at 50°C for 105 min.

1,2,3,4,6-Pentagalloyl glucose of Pistacia lentiscus can inhibit the replication and transcription processes and viral pathogenesis of SARS-COV-2.

SARS-COV-2 stands as the source of the most catastrophic pandemic of this century, known as COVID-19. In this regard, we explored the effects of five Pistacia sp. active ingredients on the most crucial targets of SARS-COV-2, including 3CLpro, PLpro, RdRp, helicase, NSP15, and E protein.

Understanding the binding behavior of Malathion with calf thymus DNA by spectroscopic, cell viability and molecular dynamics simulation techniques: binary and ternary systems comparison.

The interaction between calf thymus DNA (ctDNA) and Malathion in the absence and presence of Histone 1 has been enquired by the means of spectroscopic, viscometry, molecular modeling, and cell viability assay techniques. Malathion is capable of quenching the fluorescence of ct DNA in the absence and presence of H1. The binding constants of Malathion-ctDNA complex in the absence of H1 have been calculated to be 6.

Impact of linker histone in the formation of ambochlorin-calf thymus DNA complex: Multi-spectroscopic, stopped-flow, and molecular modeling approaches.

Objectives: This study aimed to evaluate the role of the linker histone (H) in the binding interaction between ambochlorin (Amb), and calf thymus DNA (ctDNA) as binary and ternary systems.

Materials And Methods: The project was accomplished through the means of absorbance, fluorescence, stopped-flow circular dichroism spectroscopy, viscosity, thermal melting, and molecular modeling techniques.

Results: Spectroscopic analysis revealed that although Amb was strongly bound to both ctDNA and ctDNA-H, it showed a greater tendency to ctDNA in the presence of the linker histone.

Description of the calf thymus DNA-malathion complex behavior by multi-spectroscopic and molecular modeling techniques: EMF at low and high frequency approaches.

Objectives: Small molecules can bind to DNA via covalent or non-covalent interactions, which results in altering or inhibiting the function of DNA. Thus, understanding the interaction patterns of medicines or other small molecules can be very crucial. In this study, the interaction between malathion and calf thymus DNA (ctDNA), in the absence and presence of electromagnetic field (EMF) at low and high frequencies, was investigated through various spectroscopies and viscosity measurements.

Evaluation of the binding effect and cytotoxicity assay of 2-Ethyl-5-(4-methylphenyl) pyramido pyrazole ophthalazine trione on calf thymus DNA: spectroscopic, calorimetric, and molecular dynamics approaches.

With advances in new drug therapies, it is essential to understand the interactions between drugs and target molecules. In this study, we applied multiple spectroscopic techniques including absorbance, fluorescence, circular dichroism spectroscopy, viscosity, thermal melting, calorimetric, and molecular dynamics (MD) simulation to study the interaction between 2-Ethyl-5-(4-methylphenyl) pyramido pyrazole ophthalazine trione (PPF) and calf thymus DNA (ct DNA) in the absence or presence of histone H1. PPF exhibits a high binding affinity towards ct DNA in binary and ternary systems.

A novel vision into the binding behavior of curcumin with human serum albumin-holo transferrin complex: molecular dynamic simulation and multi-spectroscopic perspectives.

In this work, we investigated the simultaneous binding of curcumin (CUR) to human serum albumin (HSA) and human-holo transferrin (HTF) in the roles of binary and ternary systems. The binding affinity and binding site of protein-protein interaction were studied by the methods of multiple spectroscopic and molecular dynamics (MD) simulation. According to the results, the measurements for binding constant of HSA-CUR, HTF-CUR and (HSA-HTF) CUR complexes were observed to be 1.