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Selected Papers from the 11th International Symposium for Chinese Medicinal Chemists 2018

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Keywords
Published Papers

A special issue of Molecules (ISSN 1420-3049).

Deadline for manuscript submissions: closed (1 March 2019) | Viewed by 12994

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Special Issue Editor

Prof. Dr. Liang-Ren Zhang

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Guest Editor

State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, China
Interests: nucleosides and nucleotides; drug design and synthesis; molecular modeling
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The 11th International Symposium for Chinese Medicinal Chemists 2018 (ISCMC2018) will be held 24–26 August, 2018, in Zhengzhou, China. This symposium is hosted by the Division of Medicinal Chemistry, the Chinese Pharmaceutical Association, and is organized by Zhengzhou University.

The theme of ISCMC this year is focusing on the frontier, marching on innovations. Plenary and session presentations at the conference will be presented by prestigious Chinese medicinal chemists from all over the world. Topics about the most advanced international and national progress, achievements, state-of-the-art technologies, research experiences, and hot spots related, but not limited to, medicinal chemistry will be presented and discussed at this symposium. Future directions, challenges and perspectives of medicinal chemistry will also be addressed.

All participants of the conference are cordially invited to contribute original research papers or reviews to this Special Issue of Molecules. Please kindly note that the manuscript has to be substantially different from the conference paper.

Prof. Liangren Zhang
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 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

Novel methods, strategies and technologies for drug design and discovery
Lead compound discovery and optimization
Natural products research
Novel methods and techniques for drug synthesis
New druggable target evaluation and potential drug study
Novel drug discovery in epigenetics and cancer immunology
Candidates for clinical trials
Hot topics and perspectives in chemical biology

Published Papers (3 papers)

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Research

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11 pages, 2294 KiB

Open AccessCommunication

Identification and Structure-Activity Studies of 1,3-Dibenzyl-2-aryl imidazolidines as Novel Hsp90 Inhibitors

by Yajun Liu, Xiaoxia Liu, Lihong Li, Rui Dai, Meiyun Shi, Hongyu Xue, Yong Liu and Hecheng Wang

Molecules 2019, 24(11), 2105; https://doi.org/10.3390/molecules24112105 - 3 Jun 2019

Cited by 8 | Viewed by 3400

Abstract

Hsp90 (Heat shock protein 90) is involved in various processes in cancer occurrence and development, and therefore represents a promising drug target for cancer therapy. In this work, a virtual screening strategy was employed, leading to the identification of a series of compounds bearing a scaffold of 1,3-dibenzyl-2-aryl imidazolidine as novel Hsp90 inhibitors. Compound 4a showed the highest binding affinity to Hsp90α (IC₅₀ = 12 nM) in fluorescence polarization (FP) competition assay and the strongest anti-proliferative activity against human breast adenocarcinoma cell line (MCF-7) and human lung epithelial cell line (A549) with IC₅₀ values of 21.58 μM and 31.22 μM, respectively. Western blotting assays revealed that these novel Hsp90 inhibitors significantly down-regulated the expression level of Her2, a client protein of Hsp90, resulting in the cytotoxicity of these novel Hsp90 inhibitors. The molecular docking study showed that these novel Hsp90 inhibitors bound to the adenosine triphosphate (ATP) binding site at the N-terminus of Hsp90. Furthermore, structure–activity relationship studies indicated that the N-benzyl group is important for the anti-cancer activity of 1,3-dibenzyl-2-aryl imidazolidines. Full article

(This article belongs to the Special Issue Selected Papers from the 11th International Symposium for Chinese Medicinal Chemists 2018)

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14 pages, 3814 KiB

Open AccessArticle

Molecular Mechanism of Action of RORγt Agonists and Inverse Agonists: Insights from Molecular Dynamics Simulation

by Nannan Sun, Congmin Yuan, Xiaojun Ma, Yonghui Wang, Xianfeng Gu and Wei Fu

Molecules 2018, 23(12), 3181; https://doi.org/10.3390/molecules23123181 - 3 Dec 2018

Cited by 17 | Viewed by 5700

Abstract

As an attractive drug-target, retinoic acid receptor-related orphan receptor-gamma-t (RORγt) has been employed widely to develop clinically relevant small molecular modulators as potent therapy for autoimmune disease and cancer, but its molecular mechanism of action (MOA) remains unclear. In the present study, we designed and discovered two novel RORγt ligands that are similar in structure, but different in efficacy. Using fluorescence resonance energy transfer (FRET) assay, compound 1 was identified as an agonist with an EC₅₀ of 3.7 μM (max. act.: 78%), while compound 2 as an inverse agonist with an IC₅₀ value of 2.0 μM (max. inh.: 61%). We performed molecular dynamics (MD) simulations, and elucidated the MOA of RORγt agonist and inverse agonist. Through the analyses of our MD results, we found that, after RORγt is bound with the agonist 1, the side chain of Trp317 stays in the gauche- conformation, and thus helps to form the hydrogen bond, His479-Trp502, and a large hydrophobic network among H11, H11′, and H12. All these interactions stabilize the H12, and helps the receptor recruit the coactivator. When the RORγt is bound with the inverse agonist 2, the side chain of Trp317 is forced to adopt the trans conformation, and these presumed interactions are partially destroyed. Taken together, the critical role of residue Trp317 could be viewed as the driving force for the activation of RORγt. Full article

(This article belongs to the Special Issue Selected Papers from the 11th International Symposium for Chinese Medicinal Chemists 2018)

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Review

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13 pages, 1826 KiB

Open AccessReview

Bioactive Natural Spirolactone-Type 6,7-seco-ent-Kaurane Diterpenoids and Synthetic Derivatives

by Haonan Li, Runwei Jiao, Jiahui Mu, Shengtao Xu, Xu Li, Xianhua Wang, Zhanlin Li, Jinyi Xu, Huiming Hua and Dahong Li

Molecules 2018, 23(11), 2914; https://doi.org/10.3390/molecules23112914 - 8 Nov 2018

Cited by 12 | Viewed by 3562

Abstract

Diterpenoids are widely distributed natural products and have caused considerable interest because of their unique skeletons and antibacterial and antitumor activities and so on. In light of recent discoveries, ent-kaurane diterpenoids, which exhibit a wide variety of biological activities, such as anticancer and anti-inflammatory activities, pose enormous potential to serve as a promising candidate for drug development. Among them, spirolactone-type 6,7-seco-ent-kaurane diterpenoids, with interesting molecular skeleton, complex oxidation patterns, and bond formation, exhibit attractive activities. Furthermore, spirolactone-type diterpenoids have many modifiable sites, which allows for linking to various substituents, suitable for further medicinal study. Hence, some structurally modified derivatives with improved cytotoxicity activities are also achieved. In this review, natural bioactive spirolactone-type diterpenoids and their synthetic derivatives were summarized. Full article

(This article belongs to the Special Issue Selected Papers from the 11th International Symposium for Chinese Medicinal Chemists 2018)

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