Carbazole derivatives as promising competitive and allosteric inhibitors of human serotonin transporter: computational pharmacology.

The human serotonin transporters (hSERTs) are neurotransmitter sodium symporters of the aminergic G protein-coupled receptors, regulating the synaptic serotonin and neuropharmacological processes related to neuropsychiatric disorders, notably, depression. Selective serotonin reuptake inhibitors (SSRIs) such as fluoxetine and (S)-citalopram are competitive inhibitors of hSERTs and are commonly the first-line medications for major depressive disorder (MDD). However, treatment-resistance and unpleasant aftereffects constitute their clinical drawbacks.

Chemical composition and biological activities of L. (Caprifoliaceae) essential oil.

This work aimed to investigate the chemical composition, antioxidant activity, antinociceptive effect, and wound healing activity of the L. flower essential oil (LCEO). Linalool (16.

Enhancement of in-vitro anti-oral cancer activities of silymarin using dispersion of nanostructured lipid carrier in mucoadhesive in-situ gel.

Silymarin (SME) shows multiple therapeutic actions against several cancers, however, low aqueous solubility and poor bioavailability issues restrict its clinical use. In this study, SME was loaded in nanostructured lipid carriers (NLCs) and further incorporated in mucoadhesive in-situ gel (SME-NLCs-Plx/CP-ISG) for localized treatment of oral cancer. Using a 3 Box-Behnken design (BBD), an optimized SME-NLC formula was developed with the ratios of solid lipids, surfactant concentration, and sonication time as independent variables, while particle size (PS), polydispersity index (PDI), and % encapsulation efficiency (EE) as dependent variables, resulting in 315.

Biofunctionalization and Applications of Polymeric Nanofibers in Tissue Engineering and Regenerative Medicine.

The limited ability of most human tissues to regenerate has necessitated the interventions namely autograft and allograft, both of which carry the limitations of its own. An alternative to such interventions could be the capability to regenerate the tissue in vivo.Regeneration of tissue using the innate capacity of the cells to regenerate is studied under the discipline of tissue engineering and regenerative medicine (TERM).

Synthesis, Biological Evaluation, and Molecular Modeling Studies of New 1,3,4-Thiadiazole Derivatives as Potent Antimicrobial Agents.

In this work, the synthesis, characterization, and biological activities of a new series of 1,3,4-thiadiazole derivatives were investigated. The structures of final compounds were identified using H-NMR, C-NMR, elemental analysis, and HRMS. All the new synthesized compounds were then screened for their antimicrobial activity against four types of pathogenic bacteria and one fungal strain, by application of the MIC assays, using Ampicilin, Gentamycin, Vancomycin, and Fluconazole as standards.

Identification of structural scaffold from interbioscreen (IBS) database to inhibit 3CLpro, PLpro, and RdRp of SARS-CoV-2 using molecular docking and dynamic simulation studies.

A novel coronavirus SARS-CoV-2 has caused a worldwide pandemic and remained a severe threat to the entire human population. Researchers worldwide are struggling to find an effective drug treatment to combat this deadly disease. Many FDA-approved drugs from varying inhibitory classes and plant-derived compounds are screened to combat this virus.

Design and synthesis of some novel hybrid molecules based on 4-thiazolidinone bearing pyridine-pyrazole scaffolds: molecular docking and molecular dynamics simulations of its major constituent onto DNA gyrase inhibition.

Due to multidrug resistance, microbial infections have become significant on a global level. As infections caused by several resistant bacteria and fungi severely harm mankind, scientists have developed new antibiotics to combat these infections. In order to develop novel antimicrobial agents, a series of 4-thiazolidinone-based 5-arylidene hybrids (5a-o) have been designed and synthesized to evaluate their antibacterial and antifungal activities.

Design of polyacrylamide grafted sesbania gum-mediated pH-responsive IPN-based microbeads for delivery of diclofenac sodium: In-vitro-in-vivo characterizations.

Microwave-assisted grafting of polyacrylamide on sesbania gum (PAAM-g-SG) was implemented employing a 3 full factorial experimental design and was hydrolyzed using sodium hydroxide (NaOH) to form H-PAAM-g-SG. Further, the diclofenac sodium-loaded novel pH-sensitive interpenetrating polymeric network (IPN) microbeads were designed using an optimized H-PAAM-g-SG and sodium alginate (SA). Different spectroscopic analysis including FTIR spectroscopy, H NMR spectroscopy, elemental analysis, thermal analysis, etc.

Synthesis, characterization, molecular dynamic simulation, and biological assessment of cinnamates linked to imidazole/benzimidazole as a CYP51 inhibitor.

A class of 2-(1-imidazol-1-yl)-1-phenylethyl cinnamates and 2-(1-benzo[]imidazol-1-yl)-1-phenylethyl cinnamates were synthesized, and their synthesis was validated using various spectroscopic techniques like IR, NMR, and Mass spectrometry. In addition, the compounds were assessed for antibacterial against gram-positive and gram-negative strains and antifungal against six different fungal strains. Compounds , , , and exhibited significant activity against all bacterial strains ranging from and compounds , , and exhibited considerable activity against all fungal strains ranging from .

Biomedical applications of three-dimensional bioprinted craniofacial tissue engineering.

Anatomical complications of the craniofacial regions often present considerable challenges to the surgical repair or replacement of the damaged tissues. Surgical repair has its own set of limitations, including scarcity of the donor tissues, immune rejection, use of immune suppressors followed by the surgery, and restriction in restoring the natural aesthetic appeal. Rapid advancement in the field of biomaterials, cell biology, and engineering has helped scientists to create cellularized skeletal muscle-like structures.

Velen. Methanolic Extract: In Vitro and In Silico Screening of Its Antimicrobial, Antioxidant, Anti-Quorum Sensing, Antibiofilm, and Anticancer Activities.

Velen. is a rare plant species cultivated in the Ha'il region (Saudi Arabia) under greenhouse conditions. In this work, we described, for the first time, the phytochemical composition, antimicrobial, antioxidant, anti-quorum sensing, and anticancer activities of methanolic extract using both experimental and computational approaches.

Deep Eutectic Solvents: Fundamental Aspect, Characterizations and Applications.

Deep eutectic solvents (DESs) containing bioactive have been explored as potential choices for therapeutic efficiency enhancement. DESs are regarded as superior compared to established solvents owing to accessibility, storage conditions, synthesis, and low cost. As such, intensive research has taken place in different disciplines, especially nutraceuticals, foods and pharmaceuticals.

Antihypertensive activity of roasted cashew nut in mixed petroleum fractions-induced hypertension: An and approaches.

Consumption of water polluted by crude oil is a major environmental problem typical in exploration areas. Numerous health complications such as high blood pressure, myocardial infarction, and other heart complications are prevalent and ravaging. These have gradually become age-defiling disease conditions that are usually maintained with lifestyle changes and diet control.

Introduction of benzyloxy pharmacophore into aryl/heteroaryl chalcone motifs as a new class of monoamine oxidase B inhibitors.

The inhibitory action of fifteen benzyloxy ortho/para-substituted chalcones (B1-B15) was evaluated against human monoamine oxidases (hMAOs). All the molecules inhibited hMAO-B isoform more potently than hMAO-A. Furthermore, the majority of the molecules showed strong inhibitory actions against hMAO-B at 10 μM level with residual activities of less than 50%.

Progress on Thin Film Freezing Technology for Dry Powder Inhalation Formulations.

The surface drying process is an important technology in the pharmaceutical, biomedical, and food industries. The final stage of formulation development (i.e.

Design, Synthesis and Biological Evaluation of and -like Double Warhead Quinolinones Bearing Dihydroxy Naphthalene Moiety as Epidermal Growth Factor Receptor Inhibitors with Potential Apoptotic Antiproliferative Action.

Our investigation includes the synthesis of new naphthalene-bis-triazole-bis-quinolin-2(1H)-ones 4a−e and 7a−e via Cu-catalyzed [3 + 2] cycloadditions of 4-azidoquinolin-2(1H)-ones 3a−e with 1,5-/or 1,8-bis(prop-2-yn-1-yloxy)naphthalene (2) or (6). All structures of the obtained products have been confirmed with different spectroscopic analyses. Additionally, a mild and versatile method based on copper-catalyzed [3 + 2] cycloaddition (Meldal−Sharpless reaction) was developed to tether quinolinones to O-atoms of 1,5- or 1,8-dinaphthols.

Unveiling chlorpyrifos mineralizing and tomato plant-growth activities of sp. strain HSTU-ASh6 using biochemical tests, field experiments, genomics, and analyses.

The chlorpyrifos-mineralizing rice root endophyte sp. HSTU-ASh6 strain was identified, which enormously enhanced the growth of tomato plant under epiphytic conditions. The strain solubilizes phosphate and grew in nitrogen-free Jensen's medium.

Anti-inflammatory biomolecular activity of chlorinated-phenyldiazenyl-naphthalene-2-sulfonic acid derivatives: perception from DFT, molecular docking, and molecular dynamic simulation.

In this study, two novel derivatives of naphthalene-2-sulfonic acid: 6-(((1S,5R)-3,5-dichloro-2,4,6-triazabicyclo [z3.1.0]hex-3-en-1-yl)amino)-5-((E)-phenyldiazenyl)naphthalene-2-sulfonic acid (DTPS1) and (E)-6-((4,6-dichloro-1,3,5-triazine2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2-sulfonic acid (DTPS2) have been synthesized and characterized using FT-IR, UV-vis, and NMR spectroscopic techniques.

Computational modelling of potential Zn-sensitive non-β-lactam inhibitors of imipenemase-1 (IMP-1).

Antibiotic resistance (AR) remains one of the leading global health challenges, mostly implicated in disease-related deaths. The -producing metallo-β-lactamases (MBLs) are critically involved in AR pathogenesis through Zn-dependent catalytic destruction of β-lactam antibiotics, yet with limited successful clinical inhibitors. The efficacy of relevant broad-spectrum β-lactams including imipenem and meropenem are seriously challenged by their susceptibility to the Zn-dependent carbapenemase hydrolysis, as such, searching for alternatives remains imperative.

Sulfobutylether-β-cyclodextrin: A functional biopolymer for drug delivery applications.

Sulfobutylether β-cyclodextrin (SBE-β-CD) is a polyanionic cyclic oligosaccharide that contains glucopyranose units forming a torus ring-like structure. SBE-β-CD is gifted with many favorable properties viz. relatively high solubility (>50 folds compared to β-CD), improved stability, and biocompatibility that praised SBE-β-CD as a smart polymer for drug delivery applications.

Development and characterization of amphotericin B nanoemulsion-loaded mucoadhesive gel for treatment of vulvovaginal candidiasis.

Despite being recognized as the "gold standard" for treating azole-resistant vulvovaginal candidiasis, amphotericin B (AmB), an amphoteric molecule, has not been widely used due to serious issues with solubility and permeability. In light of the aforementioned, the objective of the present study was to increase AmB's therapeutic efficacy by formulating it into an o/w nanoemulsion (AmB-NE) system. Furthermore, to facilitate AmB-NE's retention within the vaginal cavity, it was loaded into a mixture of Carbopol® 974P and -based gel (CA gel).

Two dimensional-QSAR and molecular dynamics studies of a selected class of aldoxime- and hydroxy-functionalized chalcones as monoamine oxidase-B inhibitors.

Candidates generated from unsaturated ketone (chalcone) demonstrated as strong, reversible and specific monoamine oxidase-B (MAO-B) inhibitory activity. For the research on MAO-B inhibition, our team has synthesized and evaluated a panel of aldoxime-chalcone ethers (ACE) and hydroxylchalcones (HC). The MAO-B inhibitory activity of several candidates is in the micro- to nanomolar range in these series.

Benzothiazole Clubbed Imidazolone Derivatives: Synthesis, Molecular Docking, DFT Studies, and Antimicrobial Studies.

Aim: This study aims to synthesize antimicrobial agents and their molecular docking, and DFT studies of benzothiazole-imidazolone scaffolds.

Background: Benzothiazole and imidazolone analogues are of interest due to their potential activity against microbial infections. In search of suitable antimicrobial compounds, we report here the synthesis, characterization, and biological activities of benzothiazole and imidazolone analogues (4a-l).