Molecular design opportunities presented by solvent-exposed regions of target proteins

Solvent-exposed regions, or solvent-filled pockets, within or adjacent to the ligand-binding sites of drug-target proteins provide opportunities for substantial modifications of existing small-molecular drug molecules without serious loss of activity. In this review, we present recent selected examples of exploitation of solvent-exposed regions of proteins in drug design and development from the recent medicinal-chemistry literature.     

Back to the Future with Phenotypic Screening

相似文献   

Leucoxenols A and B,two new phenolics from Bornean medicinal plant Syzygium leucoxylon

The medicinal plant, Syzygium leucoxylon or commonly known as Obah found in North Borneo was considered as traditional medicine by local committee. Two new phenolics, leucoxenols A (1) and B (2) were isolated and identified as major secondary metabolites from the leaves of S. leucoxylon. Their chemical structures were elucidated based on spectroscopic data such as NMR and HRESIMS. Furthermore, these compounds were active against selected strains of fungi.     

Virtual medical plant modeling based on L-system

Background

Searching the drug molecules from the medicinal plants become more and more popular given that herbal components have been widely considered to be safe.In medical virtual plant studies, development rules are difficult to be extracted, the construction of plant organs is highly dependent on equipment and the process is complicated.

Aim

To establish three-dimensional structural virtual plant growth model.

Methods

The quasi-binary tree structure and its properties were obtained through the research of theory on binary tree, then the relationship between quasi-binary tree structure and plant three-dimensional branching structure model was analyzed, and the three-dimensional morphology of plants was described.

Results

A three-dimensional plant branch structure pattern extracting algorithm based on quasi-binary tree structure. By using 3-D L-system method, the extracted rules were systematized, and standardized. Further more, we built a comprehensive L-model system. With the aid of graphics and PlantVR, we implemented the plant shape and 3-D structure''s reconstruction.

Conclusion

Three-dimensional structure virtual plant growth model based on time-controlled L-system has been successfully established.     

Estimation of Cardiac Depressant Activity of Ten Medicinal Plant Extracts from Pakistan

Ten medicinal plants extracts were pharmacologically screened for their cardiac activity on isolated rabbit heart, and showed significant negative inotropic activity with negative chronotropic effects. In all cases alcohol dried extracts were used and reconstituted in either water or ethyl acetate for these tests. The plant extracts which produced cardiac depression were Cactus grandiflora , Carissa carandas Linn., Duranta repens Linn., Eclipta prostrata Roxb., Heliotropium ophioglossum , Prosopis glandulosa , Scheweinfurthia sphaerocarpa A. Br., Solanum surattense Burm. f., Tephrosia uniflora Pers., Nardostachys jatamansi Dc. (Syn. Valeriana jatamansi ).     

Anxiolytic Effect and Improved Sleep Quality in Individuals Taking Lippia citriodora Extract

The current fast-moving, hectic lifestyle has increased the number of individuals worldwide with difficulties in managing stress, which in turn is also affecting their sleep quality. Therefore, the objective of the current study was to assess a natural plant-based dietary supplement comprised of lemon verbena (Lippia citriodora) extract, purified in phenylpropanoids, in alleviating stress and improving quality of sleep. A double-blind, placebo-controlled study was conducted for 8 weeks, followed by a 4-week washout period. Both validated questionnaires and functional tests were performed during the study, whereas questionnaires were used after the washout. As a result, the group taking the lemon verbena extract significantly reduced their perception of stress after 8 weeks, which was corroborated by a significant decrease in cortisol levels. After the washout period, the subjects reported to present even lower stress levels, due to the lasting effect of the ingredient. As for sleep quality, the subjects taking the supplement reported feeling better rested, with a stronger effect observed in women. Sleep tracking using a wearable device revealed that the supplement users improved their times in the deeper stages of sleep, specifically their percentage of time in deep sleep and REM. In conclusion, lemon verbena extract purified in phenylpropanoids is revealed as a natural solution to help individuals to improve their stress and sleep quality.     

Investigation of rosemary herbal extracts (Rosmarinus officinalis) and their potential effects on immunity

The discovery of new curative drugs and the consumption of natural dietary ingredients with the ability to exhibit immunomodulatory activity is urgently needed to decrease the risk of chronic diseases among the population. Rosmarinus officinalis (Lamiaceae) is an aromatic plant that has been traditionally and medicinally used as a carminative, antispasmodic, painkiller, circulatory tonic, to stimulate hair growth and to improve memory dysfunction. This study aimed to assess the potential effects of rosemary solvent extracts on human immune function. Science Direct, Web of Science, Wiley, Elsevier, PubMed, Scopus, and the Google scholar search engines were used to retrieve relevant information included combinations of “rosemary” or “R. officinalis” with “immune function,” “immunity,” “immune system,” “anti‐inflammatory,” “inflammation,” or “health benefit.” A number of studies have been found a stimulatory effect of rosemary and its active compounds on the immune system in vitro and animal study, but there is a lack of evidence in humans for supporting this. The results demonstrated the potential of rosemary and its main active components as dietary ingredients with immunomodulatory functionality. Human studies should be performed and a double‐blind randomized controlled trial would be ideal.     

安徽宣城地区防己资源概况及发展思路

目的为发展宣城地区特色药材粉防己提供技术指导。方法野外调查,走访和文献查阅。结果宣城地区粉防己资源分布在广德、宁国、泾县一线以南的低山区,是全国主产区之一,目前产量呈下滑趋势;采取原有生态下的半野生抚育,延续粉防己资源的利用。结论半野生抚育适合宣城地区粉防己资源的可持续发展,可以缓解防己资源供求矛盾。