Noncovalent interactions involving sulfur atoms play essential roles in protein structure and function by significantly contributing to protein stability, folding, and biological activity. Sulfur is a highly polarizable atom that can participate in many types of noncovalent interactions including hydrogen bonding, sulfur-π interactions, and S-lone pair interactions, but the impact of these sulfur-based interactions on molecular recognition and drug design is still often underappreciated. Here, we examine, using quantum chemical calculations, the roles of sulfur-based noncovalent interactions in complex naturally occurring molecules representative of thiopeptide antibiotics: glycothiohexide α and its close structural analogue nocathiacin I. While donor-acceptor orbital interactions make only very small contributions, electrostatic and dispersion contributions are predicted to be significant in many cases. In pursuit of understanding the magnitudes and nature of these noncovalent interactions, we made potential structural modifications that could significantly expand the chemical space of effective thiopeptide antibiotics.

01 Sep 2018·Analytical SciencesQ4 · CHEMISTRY

Quantitative Assessment of the Absolute Purity of Thiopeptcin Reference Standard by 1H-NMR

Q4 · CHEMISTRY

Article

Author: Feng, Rui ; Chen, Yijun ; Wu, Xuri ; Yu, Chen ; DI, Bin ; Su, Mengxiang ; Shen, Wenbin ; Luan, Jiaqi

Quantitative nuclear magnetic resonance (qNMR) has emerged as an easy, rapid and reproducible method for various pharmaceuticals. In the current study, a general qNMR approach for calibrating the purity of the thiopeptcin reference standard (also known as nocathiacin I) was developed using sulfadoxine as an internal standard. Experimental conditions, such as the relaxation delay time and number of scans, were systematically optimized, and the method was validated with different analytical parameters, including selectivity, stability, linearity, precision and robustness. To examine the reliability and feasibility of the present qNMR method, there was no significant difference in the quantification of this complex cyclic peptide compared to the mass balance method. The present study further exemplified that qNMR is a reliable and valuable approach for the assessing of absolute purity of small-molecule pharmaceuticals, which provides a useful tool for drug discovery and development.

01 Apr 2017·Chinese Journal of Natural MedicinesQ2 · MEDICINE

Optimization of critical medium components for enhancing antibacterial thiopeptide nocathiacin I production with significantly improved quality

Q2 · MEDICINE

Article

Author: Chen, Yi-Jun ; Yang, Mao-Yu ; Zhang, Jia-Wei ; Wu, Xu-Ri

Nocathiacin I, a glycosylated thiopeptide antibiotic, displays excellent antibacterial activities against multidrug resistant bacterial pathogens. Previously, a novel nocathiacin I formulation for intravenous administration has been successfully developed and its aqueous solubility is greatly enhanced for clinical application. The purpose of the present study was to increase the fermentation titer of nocathiacin I and reduce or eliminate analogous impurities by screening the medium ingredients using response surface methodology. After a sysmatic optimization, a water-soluble medium containing quality-controllable components was developed and validated, resulting in an increase in the production of nocathiacin I from 150 to 405.8 mg·L^-1 at 150-L scale. Meanwhile, the analogous impurities existed in reported processes were greatly reduced or eliminated. Using optimized medium for fermentation, nocathiacin I with pharmaceutically acceptable quality was easily obtained with a recovery of 67%. In conclusion, the results from the present study offer a practical and efficient fermentation process for the production of nocathiacin I as a therapeutic agent.

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Indication	Highest Phase	Country/Location	Organization	Date
Gram-Positive Bacterial Infections	Preclinical	United States	Achillion Pharmaceuticals, Inc.	03 Jun 2004
Bacterial Infections	Preclinical	Japan	Taiho Pharmaceutical Co., Ltd.	-
Mycoses	Preclinical	Japan	Taiho Pharmaceutical Co., Ltd.	-

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