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Special Issue "Directed Drug Design and Molecular Therapy"

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: 10 March 2018

Special Issue Editor

Guest Editor
Prof. Mahesh Narayan

Department of Chemistry, University of Texas at El Paso (UTEP), El Paso, TX 79968, USA
Website | E-Mail
Interests: protein folding; docking; halogen bonding; reactive oxygen species; neurodegenerative disorders; drug-discovery; chemical education

Special Issue Information

Dear Colleagues,

The field of drug discovery is experiencing a renaissance. It was not long ago that the pharmaceutical giants reported a gloomy outlook, with no new therapeutics coming into the market. Pharma lines had dried with the soils of tropics having being mined bare for some time. The ocean floor represented an avenue, but it was not easy to harvest. However, the overcast forecast propelled the biomedical community to dig deep and looks for alternative avenues to keep the hits coming. Particularly noteworthy in this light were (and continue to be) the efforts to gain traction into better understanding ligand:receptor interactions using in silico approaches. A second avenue is the development of mechanisms to elucidate the dynamics of receptors and the folding forces that are key to their integrity. A third is the use of unnatural atoms in receptors to unravel their biology. A case in point is the extensive use of Selenium atoms in place of cytseine sulfurs to clarify the functional roles of proteins in complex environments. Such steps are pivotal in directed drug design and improve the odds of a successful outcome (hit), rather than the alternative approach of simply screening millions of compounds. Finally, a fourth approach that has emerged on the horizon is that of tailored therapies. This mechanism takes into account the single nucleotide polymorphisms (SNPs) in individuals that compromise therapeutic outcomes. By examining enzymes such as the cytochrome P450 family for polymorphisms and by also profiling the metabolic products of drug candidates as a function of the SNP, a better therapeutic regimen can be designed.

In sum and substance, clearly the ability to resolve, at a molecular level, the chemistry between a biological host and its ligand guest is key towards bettering the biomedical prospects of disease intervention.

Prof. Mahesh Narayan
Guest Editor

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 papers will be 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 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 1800 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.


  • in silico drug-design
  • drug-receptor interaction
  • molecular dynamics
  • single nucleotide polymorphisms

Published Papers (1 paper)

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Open AccessArticle Semisynthesis and Biological Evaluation of Oleanolic Acid 3-O-β-d-Glucuronopyranoside Derivatives for Protecting H9c2 Cardiomyoblasts against H2O2-Induced Injury
Molecules 2018, 23(1), 44; doi:10.3390/molecules23010044
Received: 27 October 2017 / Revised: 15 December 2017 / Accepted: 20 December 2017 / Published: 10 January 2018
PDF Full-text (909 KB) | HTML Full-text | XML Full-text | Supplementary Files
A series of novel oleanolic acid 3-O-β-d-glucuronopyranoside derivatives have been designed and synthesized. Biological evaluation has indicated that some of the synthesized compounds exhibit moderate to good activity against H2O2-induced injury in rat
[...] Read more.
A series of novel oleanolic acid 3-O-β-d-glucuronopyranoside derivatives have been designed and synthesized. Biological evaluation has indicated that some of the synthesized compounds exhibit moderate to good activity against H2O2-induced injury in rat myocardial cells (H9c2). Particularly, derivative 28-N-isobutyl ursolic amide 3-O-β-d-galactopyranoside (8a) exhibited a greater protective effect than the positive control oleanolic acid 3-O-β-d-glucuronopyranoside, indicating that it possesses a great potential for further development as a cardiovascular disease modulator by structural modification. Full article
(This article belongs to the Special Issue Directed Drug Design and Molecular Therapy)

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