In the present study, the antimicrobial tests of patchouli oil were studied by using molecular docking technology and antimicrobial test in vitro. Five biological macromolecule enzymes, required by the bacteria in the process of biosynthesis were selected as target molecules. Five antibiotics benzylpenicillin, sulfadiazine, trimethoprim, rifampicin and ciprofloxacin, which are generally acknowle...

background & aim:nepeta racemosa is an herbal and medicinal plant and this report aims to   identify chemical compositions of the essential oils and volatiles of its   aerial parts through classical and advanced methods.  experimental: chemical profiles of the essential oils and volatile compounds from the aerial parts of nepeta racemosa obtained through hydrodistillation (hd), solvent-free mic...

Over the years, chemists have been known to make a significant contribution to science, and to generate new chemical substances as a result of their professional activities. Over 20 million compounds have been recorded in the literature, however, because of their use in chemical processes and their disposal in waste products, only a smaller number of these compounds are available for furture us...

UNLABELLED BACKGROUND Classification of chemical compounds into compound classes by using structure derived descriptors is a well-established method to aid the evaluation and abstraction of compound properties in chemical compound databases. MeSH and recently ChEBI are examples of chemical ontologies that provide a hierarchical classification of compounds into general compound classes of bio...

The function of enzymes as well as the function of proteins involved in regulatory pathways often implies interactions with small chemical compounds. To understand the function of these proteins as well as for applications such as predicting activity or adverse effects of potential drugs we try here to compute the similarity between chemical compounds using a new similarity function based on th...

Anther volatiles of 12 Ranunculaceae species distributed in six genera (Anemone, Aquilegia, Caltha, Pulsatilla, Ranunculus, and Trollius) were investigated by thermal desorption of anthers in quartz microvials inserted into a modified injector. Chemical analysis (GC-MS) yielded a total of 116 compounds from which 103 compounds could be identified. A great diversity of compounds was observed, in...

At the early stage of drug discovery, many thousands of chemical compounds can be synthesized and tested (assayed) for potency (activity) with High Throughput Screening (HTS). With ever increasing numbers of compounds to be tested (now often in the neighborhood of 500,000) it remains a challenge to find strategies via sequential design that reduce costs while locating classes of active compound...

BACKGROUND Scientists have long been driven by the desire to describe, organize, classify, and compare objects using taxonomies and/or ontologies. In contrast to biology, geology, and many other scientific disciplines, the world of chemistry still lacks a standardized chemical ontology or taxonomy. Several attempts at chemical classification have been made; but they have mostly been limited to ...

Thioglycosidic bonds are of utmost importance in biomolecules as their incorporation led to more stable glycomimetics with potential drug activities. Until now only chemical methods were available for their incorporation into glycofuranosyl conjugates. Herein, we wish to describe the use of the first furanothioglycoligase for the preparation of a great variety of thioaryl derivatives with moder...