Drug Discovery from Natural Products (In-Silico, In-Vitro and In-Vivo)
A special issue of Biomolecules (ISSN 2218-273X). This special issue belongs to the section "Bioinformatics and Systems Biology".
Deadline for manuscript submissions: closed (30 November 2022) | Viewed by 7317
Special Issue Editors
2. Department of Natural products, School of Pharmacy, Shanghai Jiao Tong University, Shanghai 200240, China
Interests: natural products; cancer; inflammation; biological activities; molecular docking; ADMET
Special Issues, Collections and Topics in MDPI journals
Interests: computer-aided molecular design; molecular dynamics; docking; in silico screening; structural chemistry; NMR spectroscopy; antimicrobial resistance; multidrug resistance; efflux pump inhibition; antimicrobial peptides; dendrimer design
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The use of In-silico technologies for drug discovery began in the early 2000s with applications such as predicting ADMET, bacterial mutagenicity,hERG inhibition, molecular docking and in-depth docking simulations. The field has been continuously expanding ever since and the tasks at hand have become more complex and led to development of a wide range of different methods and applications.
Before any molecule enters for drug formulation in the pharmaceutical or clinical trials field, it is mandatory for each molecule to be evaluated not only for its efficacy but also for its safety zone. No wonder, that in-vivo and in-vitro methods provide a very clear image of every molecule’s result but the main hurdle in these two methods are the time consuming, repetation of experiments and economic burdens. To solve this myth, Today, In-silico technology can be used in every phase of drug discovery and development and are now strategically integrated into the risk assessment process, These methods are used as a complement to established in-vitro and in-vivo methods, including profiling large libraries of the early stages of drug discovery, predicting off-target effects in the mid-discovery phase, assessing potential mutagenic impurities in development and degradants as part of life-cycle management. As a part of the process, it is necessary to get the robust profile of any molecule and confirm the results of in-silico studies with in-vitro or in-vivo studies. Hence, research articles covering interesting applications, reviews that focus not only the capability of the medicinal substances In-silico but also have been examined in-vitro or in-vivo against different diseases serious pathogenic microbes will be published.
Sub-topics:
The sub-topics to be covered within the issue should include:
- Natural/ synthetic products with effective bioactivities including in-vitro, in-vivo and in-silico studies.
- Natural products derived biomolecules in clinical trails
- Computational exploration of a biomolecule using chemoinformatics
Dr. Syed Shams ul Hassan
Prof. Dr. Mire Zloh
Guest Editors
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Biomolecules is an international peer-reviewed open access monthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
Keywords
- drug discovery
- in silico
- in vitro
- in vivo
- biomolecules
- natural products
- synthetic products
- ADMET
- computational toxicology
