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.
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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.
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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.
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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%.
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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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Conformational transitions upon ligand binding: holo-structure prediction from apo conformations.
Daniel Seeliger,Bert L. de Groot +1 more
TL;DR: A method to predict the structure ofprotein/ligand complexes based solely on the apo structure, the ligand and the radius of gyration of the holo structure is presented and a protocol is presented that is expected to enable structure modeling of protein/ligands complexes and structure-based drug design for cases where crystal structures of ligand-bound conformations are not available.
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Polypharmacology rescored: Protein–ligand interaction profiles for remote binding site similarity assessment
TL;DR: Current methods to characterize and compare structure-based interaction patterns - both for protein-small-molecule and protein-protein interactions - as well as their potential in target prediction will be reviewed and the question of how the set of interaction types, flexibility or water-mediated interactions, influence the comparison of interaction patterns will be discussed.
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Virtual fragment screening: an exploration of various docking and scoring protocols for fragments using Glide
TL;DR: Results indicate that even for difficult test cases fragment docking can yield enrichments significantly better than random.
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What has computer-aided molecular design ever done for drug discovery?
TL;DR: Although CAMD is now an integral part of many drug discovery projects, there are significant challenges still facing its practitioners, particularly the prediction of binding affinity.
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Leptospira kmetyi sp. nov., isolated from an environmental source in Malaysia.
Andrew T. Slack,Siti Khairani-Bejo,Meegan L. Symonds,Michael F. Dohnt,Renee L. Galloway,Arnold G. Steigerwalt,Abdul Rani Bahaman,Scott B. Craig,Bruce Harrower,Lee D. Smythe +9 more
TL;DR: On the basis of phenotypic, serological and phylogenetic data, strain Bejo-Iso9(T) represents a novel species of the genus Leptospira, for which the name Leptonospira kmetyi sp.