Identification of potential riboflavin synthase inhibitors by virtual screening and molecular dynamics simulation studies
Sayangku Nor Ariati Mohamad Aris,Mohd Zulhilmi Abdul Rahman,Raja Noor Zaliha Raja Abd Rahman,Mohd Shukuri Mohamad Ali,Abu Bakar Salleh,Chian Ying Teo,Thean Chor Leow +6 more
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TLDR
Insights from this study provide promising starting points for the rational designs of new effective and safe anti-leptospirosis drugs.About:
This article is published in Journal of King Saud University - Science.The article was published on 2021-03-01 and is currently open access. It has received 5 citations till now. The article focuses on the topics: Riboflavin synthase & Virtual screening.read more
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Identification of Severe Acute Respiratory Syndrome Coronavirus-2 inhibitors through in silico structure-based virtual screening and molecular interaction studies.
TL;DR: In this article, 2,96 365 natural and synthetic derivatives (ligands) belonging to 102 classes of compounds were obtained from PubChem and assessed on Lipinski's parameters for their potential bioavailability.
Journal ArticleDOI
Mining therapeutic targets from the antibiotic-resistant Campylobacter coli and virtual screening of natural product inhibitors against its riboflavin synthase
Khurshid Jalal,Kanwal Waseem Khan,Ajmal Hayat,Diyar Ahmad,Ghallab Alotaibi,Reaz Uddin,Mutaib M Mashraqi,Ahmad A. Alzamami,M. Aurongzeb,Zarrin Basharat +9 more
TL;DR: G genomes of 89 antibiotic-resistant strains of C. coli were downloaded from the PATRIC database and compounds identified appear safe for targeting this pathogen and can be further validated by experimental analysis before clinical trials.
Journal ArticleDOI
Identification of Therapeutic Targets in an Emerging Gastrointestinal Pathogen Campylobacter ureolyticus and Possible Intervention through Natural Products
Kanwal Waseem Khan,Zarrin Basharat,Khurshid Jalal,Mutaib M Mashraqi,Ahmad A. Alzamami,Saleh Alshamrani,Reaz Uddin +6 more
TL;DR: The findings of this report may serve as baseline information for laboratory studies leading to the discovery of drugs for use against C. ureolyticus infections and help identify potential risks associated with the selected compounds.
Journal ArticleDOI
Unraveling the crystal structure of Leptospira kmetyi riboflavin synthase and computational analyses for potential development of new antibacterials
Sayangku Nor Ariati Mohamad Aris,Raja Noor Zaliha Raja Abdul Rahman,Mohd Shukuri Mohamad Ali,Mohd Anuar Jonet,Taiki Motomura,Noor Dina Muhd Noor,Fairolniza Mohd Shariff,Kai Cheng Hsu,Leow Thean Chor +8 more
TL;DR: In this article , the crystal structure of riboflavin synthase from leptospira kmetyi was determined at 3.2 Å and belonged to the orthorhombic space group P212121, with an R-factor of 21.8%.
Journal ArticleDOI
Subtractive sequence-mediated therapeutic targets from the conserved gene clusters of Campylobacter hyointestinalis and computational inhibition assessment.
Zarrin Basharat,Y. S. Alghamdi,Mutaib M Mashraqi,Mohammed A. Makkawi,Sultan Alasmari,Saleh Alshamrani +5 more
TL;DR: Sarma et al. as discussed by the authors used subtractive computational screening of the C. hyointestinalis genome for the purpose of identifying the therapeutic targets and reported no therapeutic targets have been identified and reported in this bacterium.
References
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In-silico studies of some oxadiazoles derivatives as anti-diabetic compounds
TL;DR: In this article, the anti-diabetic compounds were optimized using Density Functional Theory (DFT) method utilizing B3LYP version with 6-31G ∗ basis set.
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In-silico approach to identify novel potent inhibitors against GraR of S. aureus.
TL;DR: The predicted molecules exhibited good binding affinities at the dimerization interface of GraR could be suitable inhibitors for the GraR-mediated signalling processes, which may be further utilized to develop novel antimicrobial agents against S. aureus.
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Ligand-Based and Structure-Based Investigation for Alzheimer’s Disease from Traditional Chinese Medicine
TL;DR: The results indicate that Daphnetoxin, 20-O-(2′E,4′E-decadienoyl)ingenol, and Lythrancine II may be starting points for further modification as a new type of non-amyloid-beta-centric drug for Alzheimer's disease.
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Evolution of Vitamin B2 Biosynthesis: 6,7-Dimethyl-8-Ribityllumazine Synthases of Brucella
Vanesa Zylberman,Sebastián Klinke,Ilka Haase,Adelbert Bacher,Markus Fischer,Fernando Alberto Goldbaum +5 more
TL;DR: The ribH1 gene, which is located inside a small riboflavin operon, is cloned and expressed, together with two other putative rib oflavin biosynthesis genes and the nusB gene, specifying an antitermination factor, which was found to be an immunodominant Brucella antigen and was able to generate strong humoral as well as cellular immunity against Bru Cella abortus in mice.
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Relationship between stability and flexibility in the most flexible region of Photinus pyralis luciferase.
TL;DR: Intrinsic and ANS fluorescence studies demonstrate that D476N mutation is brought about by structural changes without significant effect on thermostability and flexibility and molecular modeling reveals that disruption of a salt bridge between D(474) and K(445) accompanying with some H-bond deletion may be involved in destabilization of D474K mutant.