Computational and Synthetic Approaches of Drug Discovery in Cancer and Neurological Disorders
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: closed (29 February 2024) | Viewed by 10635
Special Issue Editors
Interests: CADD; structure-based drug design; molecular docking; molecular dynamics; computational and experimental anticancer activity
Interests: computational and experimental anticancer studies; synthesis of bioactive compounds
Special Issue Information
Dear Colleagues,
Cancer is one of the world's most miserable diseases; while advances in molecular and cellular biology have resulted in a decrease in cancer-related mortality, drug discovery and cancer development are time-consuming and costly processes. In the past few years, there have been constant improvements in the research and development of new anticancer drugs. Several compounds including small molecules, antibodies, and immunomodulators have been approved to treat cancer. Despite significant advances in the field of drug discovery of anti-cancer agents, there is still a considerable need for novel and improved drug therapies in combination with conventional techniques. With numerous studies reporting significant results in the treatment of various types of cancer, computational and synthetic approaches are among the most promising fields of drug discovery research.
Neurodegenerative diseases are multifactorial debilitating disorders of the central nervous system (CNS) affecting 30 million people around the globe. Neurological disorders, such as Alzheimer’s (AD), Parkinson’s (PD), Huntington’s diseases (HD), amyotrophic lateral sclerosis (ALS), and epilepsy comprise a group of neuropathologies characterized by specific etiologies with distinct morphological and pathophysiological features of the involved targets. In this Special Issue, we gather more recent information to understand the structure–function relationship of potential CNS modulator ligands that will advance the understanding of many aspects of brain function at the molecular, cellular, and systems level, in order to provide new treatment modalities. Moreover, taking stock of these target selective compounds reminds us that the future is bright, and that the persistent, thoughtful, creative, and collaborative efforts stand an excellent chance of solving the most stubborn and intractable neurological problems.
Currently, in silico approaches are an essential part of the drug discovery process, primarily because they can accelerate the entire drug development pathway by finding and discovering new prospective therapeutics with significant savings in terms of cost and time. Furthermore, computer-aided drug design (CADD) benefits from the use of artificial intelligence (AI) approaches at many stages of the drug development pipeline. Computational approaches, such as structure-based drug designing, ligand-based drug designing, and combined structure-based and ligand-based approaches can be used at different levels for target identification or lead discovery, representing a key resource for medicinal scientists to foster the optimization of small molecules.
For this Special issue, we invite researchers to submit their original research articles, short communications, and review articles addressing the use of CADD in the design and optimization of small molecules for the treatment of cancer and neurological disorders. We urge the submission of purely in silico studies, as well as computational studies with experimental validations.
Dr. Deepak K. Lokwani
Dr. Aniket P. Sarkate
Dr. Vinod G. Ugale
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. Molecules is an international peer-reviewed open access semimonthly 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
- design and synthesis
- anticancer agents
- EGFR
- HDAC
- neurological disorders
- glutamate modulators
- GABA
- computer-aided drug design
