Pharmacological in vitro profiling of Buddleja officinalis flower extracts in the context of dry eye disease.

Background: Dry eye disease (DED) is caused by inflammation on the ocular surface and insufficient quality or production of the tear film. Due to various harmful environmental conditions, a gradual increase of DED cases has been reported.

Hypothesis/purpose: This study aims for a comprehensive in vitro pharmacological and phytochemical profiling of two different Buddleja officinalis Maxim.

Combining the Strengths of MS and NMR in Biochemometrics: A Case Study on .

Biochemometrics has emerged as promising strategy for the targeted identification of bioactive constituents from natural sources. It is based on the correlation of bioactivity data with chemical data to reveal constituents contributing to activity. Providing complementary data and structural information, MS- and NMR-based biochemometric approaches have both been separately applied in the past.

Molecular networking unveils anti-SARS-CoV-2 constituents from traditionally used remedies.

Ethnopharmacological Relevance: Plants and fungi have a long tradition in ethnopharmacology for the treatment of infectious diseases including viruses. Many of these natural products have also been used to combat SARS-CoV-2 infections or symptoms of the post- and long-COVID form, owing to the scarcity of clinically approved therapeutics.

Aim Of The Study: The ongoing threat posed by SARS-CoV-2, along with the rapidly evolving new variants, requires the development of new antiviral compounds.

The role of in the discovery of natural products for healthy aging.

Covering: 2012 to 2023The human population is aging. Thus, the greatest risk factor for numerous diseases, such as diabetes, cancer and neurodegenerative disorders, is increasing worldwide. Age-related diseases do not typically occur in isolation, but as a result of multi-factorial causes, which in turn require holistic approaches to identify and decipher the mode of action of potential remedies.

Discovery of anti-SARS-CoV-2 secondary metabolites from the heartwood of using multi-informative molecular networking.

A pigment-depleted extract from the heartwood of L. f. (PS-DE) showed promising anti-SARS-CoV-2 activity with an IC of 29.

Identification of Natural Products Inhibiting SARS-CoV-2 by Targeting Viral Proteases: A Combined in Silico and in Vitro Approach.

In this study, an integrated in silico-in vitro approach was employed to discover natural products (NPs) active against SARS-CoV-2. The two SARS-CoV-2 viral proteases, i.e.

In Silico and In Vitro Approach to Assess Direct Allosteric AMPK Activators from Nature.

The 5'-adenosine monophosphate-activated protein kinase (AMPK) is an important metabolic regulator. Its allosteric drug and metabolite binding (ADaM) site was identified as an attractive target for direct AMPK activation and holds promise as a novel mechanism for the treatment of metabolic diseases. With the exception of lusianthridin and salicylic acid, no natural product (NP) is reported so far to directly target the ADaM site.

Expanding the Biological Properties of Alkannins and Shikonins: Their Impact on Adipogenesis and Life Expectancy in Nematodes.

Alkannin, shikonin (A/S) and their derivatives are naturally occurring hydroxynaphthoquinones biosynthesized in some species of the Boraginaceae family. These natural compounds have been extensively investigated for their biological properties over the last 40 years, demonstrating a plethora of activities, such as wound healing, regenerative, anti-inflammatory, antitumor, antimicrobial and antioxidant. This study aims to extend the current knowledge by investigating the effects of various A/S compounds on two model systems, namely on 3T3-L1 pre-adipocytes and the nematode .

Azepine-Indole Alkaloids From Modulate 5-HT Receptors and Prevent Protein Toxicity in Transgenic .

Nemorosine A () and fargesine (), the main azepine-indole alkaloids of , were explored for their pharmacological profile on neurodegenerative disorders (NDs) applying a combined -- approach. By using and as queries for similarity-based searches of the ChEMBL database, structurally related compounds were identified to modulate the 5-HT receptor; experiments confirmed an agonistic effect for and (24 and 36% at 10 μM, respectively), which might be linked to cognition-enhancing properties. This and the previously reported target profile of and , which also includes BuChE and MAO-A inhibition, prompted the evaluation of these compounds in several models linked to 5-HT modulation and proteotoxicity.

A robust and miniaturized screening platform to study natural products affecting metabolism and survival in Caenorhabditis elegans.

In this study a robust, whole organism screening based on Caenorhabditis elegans is presented for the discovery of natural products (NP) with beneficial effects against obesity and age-related diseases. Several parameters of the elaborated workflow were optimized to be adapted for probing multicomponent mixtures combining knowledge from traditional medicine and NP chemistry by generating optimized small-scale extracts considering scarcity of the natural source, solubility issues, and potential assay interferences. The established miniaturized assay protocol allows for in vivo probing of small amounts of even complex samples (~ 1 mg) to test their ability to increase the nematodes' survival time and the suppression of fat accumulation assessed by Nile red staining as hall marks of "healthy aging".

Steroid sulfatase inhibiting lanostane triterpenes - Structure activity relationship and in silico insights.

Steroid sulfatase (STS) transforms hormone precursors into active steroids. Thus, it represents a target of intense research regarding hormone-dependent cancers. In this study, three ligand-based pharmacophore models were developed to identify STS inhibitors from natural sources.

A Strength-Weaknesses-Opportunities-Threats (SWOT) Analysis of Cheminformatics in Natural Product Research.

Cheminformatics-based techniques, such as molecular modeling, docking, virtual screening, and machine learning, are well accepted for their usefulness in drug discovery and development of therapeutically relevant small molecules. Although delayed by several decades, their application in natural product research has led to outstanding findings. Combining information obtained from different sources, i.

Workflow for the Discovery of Natural Products Activating the G Protein-Coupled Bile Acid Receptor 1.

The G protein-coupled bile acid receptor (GPBAR1) has been recognized as a promising new target for the treatment of diverse diseases, including obesity, type 2 diabetes, fatty liver disease and atherosclerosis. The identification of novel and potent GPBAR1 agonists is highly relevant, as these diseases are on the rise and pharmacological unmet therapeutic needs are pervasive. Therefore, the aim of this study was to develop a proficient workflow for the prediction of GPBAR1 activating compounds, primarily from natural sources.