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Anti-Alopecia Activity of Alkaloids Group from Noni Fruit against Dihydrotestosterone-Induced Male Rabbits and Its Molecular Mechanism: In Vivo and In Silico Studies.

Androgenic alopecia (AA) is a condition that most commonly affects adult men and is caused by an increase in the hormone dihydrotestosterone … dynamic behavior showed the stability of all androgen receptor compounds with good RMSD, SMSF, and SASA values after being studied with 100 ns molecular dynamics (MD) simulations. This study produced a common thread in discovering a class of alkaloid compounds as inhibitors of androgen receptors that cause alopecia.

Amelioration of paracetamol-induced hepatotoxicity in rat by the administration of methanol extract of Muntingia calabura L. leaves.

Muntingia calabura L. is a tropical plant species that belongs to the Elaeocarpaceae family. The present study is aimed at determining the hepatoprotective activity of methanol extract of M. calabura leaves (MEMC) using two models of liver injury in rats. Rats were divided into five groups (n=6) and received 10% DMSO (negative control), 50 mg/kg N-acetylcysteine (NAC; positive control), or MEMC (50, 250, and 500 mg/kg) orally once daily for 7 days and on the 8th day were subjected to the hepatotoxic induction using paracetamol (PCM). The blood and liver tissues were collected and subjected to

The Proteomic and Transcriptomic Landscapes Altered by Rgg2/3 Activity in Streptococcus pyogenes.

Streptococcus pyogenes, otherwise known as Group A Streptococcus (GAS), is an important and highly adaptable human pathogen with the ability … l guanosine tetra- and penta-phosphate nucleoside synthetase/hydrolase, and alarmone synthase genes sasA and sasB, impacted culture doubling times and disabled induction of Rgg2/3 in response to mannose, while manipulation of Rgg2/3 signaling modestly altered nucleotide levels. Our findings indicate that excessive pheromone production or exposure place …

The exploring AI-generated pyrazalone derivatives as antifungal agents: Bringing together molecular docking and quantum chemical approaches.

Candida albicans, an opportunistic fungal pathogen, is the most prevalent species among the twenty types of Candida responsible for candidia … ), root mean square deviation (RMSD), radius of gyration (Rg), and solvent accessible surface area (SASA). The values of RMSD, remaining well within the permissible 4 Å threshold, reflect minimal structural fluctuation, that support the concept of stable complexes during the simulation. Quantum chemical calculations revealed that D1 and D4 had enhanced …

In silico characterization of bioactive phytochemicals as antivirals targeting the reovirus σ1 protein for inhibiting σ1-mediated host cell entry.

Mammalian orthoreoviruses (MRVs), commonly known as reoviruses, are an emerging zoonotic threat that are known for their broad host tropism … relative to the σ1-bilobetin complex. Extensive post-trajectory analyses including RMSD, RMSF, Rg, SASA, and H-bond, showed that the binding of the catechin gallate significantly increases the rigidity and compactness of the protein. PCA indicated that the first three principal components (PC1-PC3) accounted for 74.1% and 76.2% of the total variance f …

Exploring the mechanism of Platycladi Cacumen in intervening androgenetic alopecia based on network pharmacology, molecular docking, and molecular dynamics simulation.

As a traditional hair-growth-promoting herb, Platycladi Cacumen (PC) has a long history of folk application in the field of hair loss improv … SD), root-mean-square fluctuation (RMSF), radius of gyration (Rg), solvent-accessible surface area (SASA), two-dimensional free energy landscape (FEL-2D), and FEL-3D of the simulation system all remained in an equilibrium state with small fluctuation amplitudes. This result indicated that the molecular system had a stable overall conformation, restrict …

In vitro, in silico, and DFT evaluation of antimicrobial imidazole derivatives with insights into mechanism of action.

In this study, three imidazole derivatives : 2,4,5-triphenyl-1-(4-(phenyldiazenyl)phenyl)-1 H-imidazole (N1), 2-(4-chlorophenyl)-4,5-dipheny … namics simulations, including RMSD, RMSF, radius of gyration (Rg), solvent-accessible surface area (SASA), and principal component analysis (PCA), further confirmed the structural stability and dynamic behavior of the protein-ligand complexes. MMPBSA binding free energy calculations indicated that N2@1AI9 forms the most stable complex, primarily driven …

A novel mRNA-based multi-epitope vaccine for rabies virus computationally designed via reverse vaccinology and immunoinformatics.

The current research investigated the development of a multi-epitope mRNA vaccine against the rabies virus on the basis of viral proteomes v … adius of gyration values, minimal fluctuations in RMSF, consistent solvent-accessible surface area (SASA), and well-defined conformational transitions observed in principal component analysis (PCA). In silico immune simulation revealed the capacity of the vaccine to stimulate the release of high levels of immunoglobulin, TH, and TC and the release of c …

Effects of N-Glycosylation on the Structure, Function, and Stability of a Plant-Made Fc-Fusion Anthrax Decoy Protein.

Protein N-glycosylation is an important post-translational modification and has influences on a variety of biological processes at the cellu … ce between the CMG2 and Fc domains, as well as higher hydrophobic solvent accessible surface areas (SASA), indicating a possibly higher aggregation tendency of the ER variant. This study highlights the impacts of N-glycosylation on protein properties and provides insight into the effects of glycosylation on protein molecular dynamics.

Molecular activity of bioactive phytocompounds for inhibiting host cell attachment and membrane fusion interacting with West Nile Virus envelope glycoprotein.

West Nile virus is an arbovirus primarily spread by mosquitoes, which are the principal carriers and belong to the Flaviviridae category. Th … bility and binding affinity to the target protein by molecular dynamics simulation (RMSD, RMSF, Rg, SASA, H-bond, P-L, and L-P contact). Following this, principal component analysis (PCA) and dynamic cross-correlation matrix (DCCM) studies were conducted using the MD trajectory data. The ligands evaluated in this study demonstrated considerable stabili …

Antifungal activity and biocompatibility assessment with molecular docking and dynamic simulations of new pyrazole derivatives.

BACKGROUND: Because of their many bioactivities, which include psychoanalytic, antifungal, antihypertensive, anti-inflammatory, and antivira … Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), Solvent Accessible Surface Area (SASA), and Radius of Gyration (Rg). These findings support the compounds' potential in ongoing therapeutic development projects. CONCLUSION: The study found that pyrazole 3b was the most effective antifungal agent. The compounds' strong binding energies …

Expanding the chemical space of Bcl-2 inhibitors: a multiscale computational exploration of the benzopyran (chromene) scaffold.

CONTEXT: Dysregulation of apoptosis mediated by antiapoptotic Bcl-2 family proteins contributes significantly to cancer progression and trea … SD), root mean square fluctuation (RMSF), radius of gyration (Rg), solvent-accessible surface area (SASA), intermolecular hydrogen bond analysis, principal component analysis (PCA), and MM/PBSA-based binding free energy analysis to characterize structural stability, residue-level flexibility, compactness, protein-ligand interactions, dominant collectiv …

Molecular Characterization and Potential Inhibitors Prediction of Protein Arginine Methyltransferase-2 in Carcinoma: An Insight from Molecular Docking, ADMET Profiling and Molecular Dynamics Simulation Studies.

OBJECTIVES: To predict and characterize the three-dimensional (3D) structure of protein arginine methyltransferase 2 (PRMT2) using homology … SD), root mean square fluctuation (RMSF), radius of gyration (Rg), solvent accessible surface area (SASA), molecular surface area (MolSA), and intermolecular hydrogen bonding, complexes verified structural stability and compactness over the 100 ns time frame. HOW TO CITE THIS ARTICLE: Hossen MS, Islam MN, Pramanik MEA et al. Molecular Characterization …

Byakangelicin alleviates metabolic dysfunction-associated steatohepatitis by selective inhibition of a non-canonical MTORC1 signaling pathway.

Metabolic dysfunction-associated steatohepatitis (MASH) is emerging as a leading cause of chronic liver disease. MTOR (mechanistic target of … bosomal protein S3; RPS6KB1/S6K1, ribosomal protein S6 kinase B1; RRAGC, ras related GTP binding C; SASA, solvent-accessible surface area; SNRPD2, small nuclear ribonucleoprotein D2 polypeptide; SQSTM1/p62, sequestosome 1; T1/2, half-life; TFE3, transcription factor binding to IGHM enhancer 3; TFEB, transcription factor EB; TMEM192, transmembrane prote …

Небиториальное воздействие сафронных соединений на множественный склероз: молекулярная стыковка и динамика, повышение свойств с помощью золотых наночастиц и оценка антиоксидантных, антибактериальных, цитотоксичных свойств.

Уникальные свойства наночастиц, такие, как их небольшой размер и способность пересечь мозговой барьер, делают их хорошо пригодными для целевой доставки наркотиков в центральную нервную систему. Текущие исследования направлены на разработку новаторских методов лечения наночастиц от неврологического расстройства; множественного склероза (МС). В исследовании было подтверждено, что зеленый синтез является оптимальным методом производства экологически безопасных соединений. Наночастицы характеризовались инфракрасной спектроскопией Фурье (FT-IR), диффузией рентгеновского порошка (XRD) и микроскопией

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… SASA quantifies the surface area of a molecule that is exposed to solvent. Variations in SASA during MD simulations can reflect the exposure of hydrophobic residues or the occurrence of ligand-binding events, making it a critical metric for studying protein-protein and protein-ligand interactions. … Chlorogenic acid also reduces the SASA, but not as effectively as EGCG. This leads to moderate stabilization of the active site. Isoquercetin results in the least reduction of SASA, which correlates with its lower efficacy in inhibiting EBNA1 (see Fig. 21 ). …

Antidiabetic activity of perylenequinonoid-rich extract from Shiraia bambusicola in KK-Ay mice with spontaneous type 2 diabetes mellitus.

ETHNOPHARMACOLOGICAL RELEVANCE: Bitter and cold traditional Chinese medicines (TCMs) have been long used to treat diabetes mellitus (DM) based on unique medical theory system since ancient China. As one of bitter and cold TCMs, the stromatas of Shiraia bambusicola have been used for the treatment of DM and exerted clinical effects to a certain extent. However, the corresponding active principles and antidiabetic mechanism of the TCM still remain unknown. Therefore, the aim of the present investigation was to evaluate the potential antidiabetic effect of the active Shiraia bambusicola EtOAc ext

Computational study of SENP1 in cancer by novel natural compounds and ZINC database screening.

Introduction: Sentrin-specific protease 1 (SENP1) is a protein whose main function is deSUMOylation. SENP1 inhibits apoptosis, and increases angiogenesis, estrogen and androgen receptor transcription and c-Jun transcription factor, proliferation, growth, cell migration, and invasion of cancer. The in vivo and in vitro studies also demonstrated which natural compounds, especially phytochemicals, minerals, and vitamins, prevent cancer. More than 3,000 plant species have been reported in modern medicine. Natural compounds have many anti-cancerous andanti-turmeric properties such as antioxidative,

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… The average SASA for aspirin, resveratrol, and free-SENP1 was found to be 71 nm 2 , the average SASA for berberine, cinnamic acid, and ferulic acid was found to be 70 nm 2 , and the average SASA for momordin was 72 nm 2 , as shown in Figure 2 . … The MDS results demonstrated tesveratrol constitute a stable complex with SENP1, high free energy, more hydrogen bonds, more stable RMSD plot, stable Rg and SASA plots, and lower distance with SENP1. …

FmocFF Peptide Hydrogel Is a Promising Matrix for Encapsulation and Controlled Release of the Anticancer Peptide Drug Bortezomib.

One major public health issue is cancer chemotherapy; despite constant progress in the area, administration of anticancer drugs to patients is often associated with serious side effects. It is therefore imperative to develop vehicles for encapsulation and controlled delivery of such drugs. Anticancer drugs include small peptide drugs, such as Bortezomib (BTZ). Self-assembling peptides have been recently reported as promising drug delivery agents. The research reported here proposes the encapsulation of BTZ into peptide hydrogels formed by the self-assembling FmocFF dipeptide as delivery vehicl

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… Solvent Accessible Surface Area (SASA) The solvent accessible surface area (SASA) refers to the surface area of a molecule that is accessible to solvent molecules. … Initially high values of SASA are observed for both types of molecules since all molecules are uniformly distributed in the aqueous phase ( Figure 3 a). …

Структурные механизмы связывания и активации контактного фторфора RhoBAST.

Флуоресцентный аптамер RhoBAST, который связывает и активирует фторфоре-квахер, содержащий тетраметилродамин-динитроанилин с высокой аффективностью, супер-высокой яркостью, удивительной фотостабильностью и быстрообменными кинетиками, демонстрирует отличные результаты в суперразрешении изображений РНК. Здесь мы определим кокристальную структуру RhoBAST в комплексе с тетраметилродамином-динитроанилином, чтобы прояснить молекулярную основу активации лиганда и флуоресцентной активности. Строение имеет асимметричную архитектуру типа "А" для RhoBAST с полуоткрытым связующим карманом, скрывающим ксан

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… However, the encapsulation of xanthene moiety into the core only buries 48% of TMR solvent accessible surface area (SASA), noticeably lower than that of other RNA aptamers which are normally around 60–70% 26 , 37 – 49 (Supplementary Fig. 4 and Supplementary Table 2 ). … The SASA was calculated using the VMD 1.9.3 program with a default solvent probe radius of 1.4 Å. The binding interface is defined by the equation: interface = 0.5 × (SASA RNA + SASA ligand − SASA complex ). The relative binding interface area is the ratio of the binding interface to SASA ligand . …

Convergence of mRNA technology and chimeric antigen receptor therapy: targeted technology optimizing targeted therapy.

Engineering cells to express chimeric antigen receptors (CARs) represents a novel approach in cancer immunotherapy, demonstrating remarkable efficacy in the treatment of hematologic malignancies while also encountering numerous challenges. Against the backdrop of the widespread application of COVID-19 mRNA vaccines, the integration of mRNA technology to produce CAR cells and enhance CAR therapies marks the cutting edge of cancer treatment innovation, offering potential solutions to the challenges faced by traditional CAR therapies. This convergence offers distinct advantages. It enables the ge

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… For example, CAR-macrophages (CAR-M) cells produced by the in situ delivery of MRSA-targeting chimeric antigen receptor (SasA-CAR mRNA) and CASP11 siRNA (a key MRSA intracellular evasion target) recruited mitochondria to accumulate nearby, enhancing the elimination of intracellular MRSA through in situ … Based on these considerations, one study utilized CRV/LNP-RNA to co-deliver SasA (Staphylococcus aureus surface protein A)-CAR mRNA and CASP11 siRNA to MΦs in situ, enabling transient in situ reprogramming of MΦs to generate CAR-Ms with enhanced bactericidal efficacy. …