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Experimental and Computational Crystal Structure Landscape Study of Nigerloxin: a Fungal Metabolite from Aspergillus niger.

Shiv Shankar, Singh and Vasantha, K. Y. and Sattur, A. P. and Thakur, T. S. (2016) Experimental and Computational Crystal Structure Landscape Study of Nigerloxin: a Fungal Metabolite from Aspergillus niger. CrystEngComm, 18. pp. 1740-1751.

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Abstract

The crystal structure landscape for the bioactive fungal metabolite, nigerloxin, had been explored in the present study using a combined experimental and computational approach. Two new solvate forms of nigerloxin, had been identified from the crystallization screening experiments. Additionally, a crystal structure prediction (CSP) of nigerloxin anhydrate and monohydrate forms had been performed in the study. A comparison of the radical scavenging properties of nigerloxin and related β-hydroxy-γ-pyrone analogues have been performed with the help of bond dissociation enthalpy (BDE) and HOMO-LUMO energy gap computations which indicate lowest BDE and HOMO-LUMO gaps for nigerloxin. Various growth units present in the experimental and predicted crystal structures were identified using the supramolecular synthon approach and were utilized in the identification of most probable crystal growth pathways available for nigerloxin. A total of twelve distinct crystal growth pathways were identified for the nigerloxin anhydrate from the CSP based crystal structural landscape study. The 1-D nigerloxin water tape synthon (1HA) was identified as the most frequently observed growth unit in the predicted structures and was also found present in the two experimental solvate forms. The higher order supramolecular constructs derived from the synthon, 1HA were identified as the most probable crystal growth pathways for the putative monohydrate forms of nigerloxin.

Item Type: Article
Uncontrolled Keywords: bioactive fungal metabolite, nigerloxin, crystal structure prediction, crystallization
Subjects: 500 Natural Sciences and Mathematics > 08 Botanical sciences > 01 Botany > 03 Fungi
Divisions: Food Microbiology
Depositing User: Food Sci. & Technol. Information Services
Date Deposited: 31 May 2019 06:04
Last Modified: 31 May 2019 06:04
URI: http://ir.cftri.com/id/eprint/14100

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