Quantitative structure-activity relationship (QSAR) and molecular docking of xanthone derivatives as anti-tuberculosis agents.
TLDR
Based on the binding interaction showed, the sulfonamide substituted xanthone has potential being the anti-tuberculosis drugs by KasA inhibitor for target drug activity.About:
This article is published in Journal of Clinical Tuberculosis and Other Mycobacterial Diseases.The article was published on 2020-11-16 and is currently open access. It has received 10 citations till now. The article focuses on the topics: Xanthone & Docking (molecular).read more
Citations
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DFT Calculations, Molecular Docking and QSAR investigation for the formation of Eutectic Mixture based on Thiourea and Salicylic acid
Anirudh Pratap Singh Raman,Madhur Babu Singh,Mansi Chodhary,Indra Bahadur,Pallavi Jain,Neha Kaushik,Eun Ha Choi,Nagendra Kumar Kaushik,Aditya Aryan Lal,Prashant Singh +9 more
TL;DR: In this article , the authors have designed the eutectic mixture using thiourea and salicylic acid in the different equivalent ratios (1:1, 1:2), 1:3, 1 :4, 2:1; 3:1 and 4:1) with the help of density functional theory calculations using Gaussian 16.
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Investigate oxoazolidine-2,4-dione based eutectic mixture via DFT calculations and SAR
Anirudh Pratap Singh Raman,Pallavi Jain,Ajay Kumar,Jayaveer Singh Tomar,Neha Kaushik,Eun Ha Choi,Nagendra Kumar Kaushik,Latifa Negadi,Prashant Singh +8 more
TL;DR: In this article , DFT calculations for the designed eutectic mixtures (EMs) using oxoazolidine 2,4-dione (OZD) and zinc chloride (ZnCl2) are done.
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QSAR Studies, Molecular Docking, Molecular Dynamics, Synthesis, and Biological Evaluation of Novel Quinolinone-Based Thiosemicarbazones against Mycobacterium tuberculosis
Jhesua Valencia,Vivian Rubio,Gloria Puerto,Luisa Vasquez,Anthony John Bernal,José R. Mora,Sebastián Cuesta,José Luis Paz,Braulio Insuasty,Rodrigo Abonia,Jairo Quiroga,Alberto Insuasty,Andres Coneo,Oscar M Vidal,Edgar Marquez,Daniel Insuasty +15 more
TL;DR: A series of quinolinone-based thiosemicarbazones were designed in silico and their activities tested in vitro against Mycobacterium tuberculosis (M. tuberculosis) as mentioned in this paper .
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GC-MS profiling of Vitex pinnata bark lipophilic extract and screening of its anti-TB and cytotoxic activities.
TL;DR: The results obtained herein unravelled the potential use of VP n-hexane extract as a natural anti-TB and cytotoxic activities.
References
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Pathway to synthesis and processing of mycolic acids in Mycobacterium tuberculosis.
TL;DR: This work proposes a detailed pathway to the biosynthesis of all mycolic acids in M. tuberculosis and lists candidate genes in the genome that encode the proposed mycolyltransferases I and II, phosphatase, and ABC transporter.
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Rational selection of training and test sets for the development of validated QSAR models.
TL;DR: There is additional evidence that there exists no correlation between the values of q2 for the training set and accuracy of prediction (R2) for the test set and it is argued that this observation is a general property of any QSAR model developed with LOO cross-validation.
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Quantitative Structure–Property Relationship Modeling of Diverse Materials Properties
TL;DR: Quantitative Structure Property Relationship Modeling of Diverse Materials Properties Tu Le, V. Chandana Epa, Frank R. Burden, and David A. Winkler.
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High Affinity InhA Inhibitors with Activity against Drug-Resistant Strains of Mycobacterium tuberculosis
Todd J. Sullivan,James J. Truglio,James J. Truglio,Melissa E. Boyne,Polina Novichenok,Xujie Zhang,Christopher F. Stratton,Huei-Jiun Li,Tejinder Kaur,Tejinder Kaur,Amol Amin,Francis Johnson,Richard A. Slayden,Caroline Kisker,Caroline Kisker,Peter J. Tonge +15 more
TL;DR: A series of alkyl diphenyl ethers that are uncompetitive inhibitors of InhA, the enoyl reductase enzyme in the MTB fatty acid biosynthesis pathway are developed, circumventing the normal mechanism of resistance to the front line drug isoniazid (INH) and thus accounting for their activity against INH-resistant strains of MTB.
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Antimycobacterial Activity of Prenylated Xanthones from the Fruits of Garcinia mangostana
Sunit Suksamrarn,Narisara Suwannapoch,Wong Phakhodee,Janthana Thanuhiranlert,Piniti Ratananukul,Nitirat Chimnoi,Apichart Suksamrarn +6 more
TL;DR: Tri- and tetra-oxygenated xanthones with di-C5 units or with a C5 and a modified C5 groups are essential for high activities and substitution in the A and C rings has been shown to modify the bioactivity of the compounds.