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Coumarin-based combined computational study to design novel drugs against Candida albicans
Akhilesh Kumar Maurya , Nidhi Mishra
J. Microbiol. 2022;60(12):1201-1207.   Published online November 10, 2022
DOI: https://doi.org/10.1007/s12275-022-2279-5
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AbstractAbstract
Candida species cause the most prevalent fungal illness, candidiasis. Candida albicans is known to cause bloodstream infections. This species is a commensal bacterium, but it can cause hospital–acquired diseases, particularly in COVID-19 patients with impaired immune systems. Candida infections have increased in patients with acute respiratory distress syndrome. Coumarins are both naturally occurring and synthetically produced. In this study, the biological activity of 40 coumarin derivatives was used to create a three-dimensional quantitative structure activity relationship (3D-QSAR) model. The training and test minimum inhibitory concentration values of C. albicans active compounds were split, and a regression model based on statistical data was established. This model served as a foundation for the creation of coumarin derivative QSARs. This is a unique way to create new therapeutic compounds for various ailments. We constructed novel structural coumarin derivatives using the derived QSAR model, and the models were confirmed using molecular docking and molecular dynamics simulation.

Citations

Citations to this article as recorded by  
  • Coumarin derivatives ameliorate the intestinal inflammation and pathogenic gut microbiome changes in the model of infectious colitis through antibacterial activity
    Hui-su Jung, Yei Ju Park, Bon-Hee Gu, Goeun Han, Woonhak Ji, Su mi Hwang, Myunghoo Kim
    Frontiers in Cellular and Infection Microbiology.2024;[Epub]     CrossRef
  • Therapeutic Effects of Coumarins with Different Substitution Patterns
    Virginia Flores-Morales, Ana P. Villasana-Ruíz, Idalia Garza-Veloz, Samantha González-Delgado, Margarita L. Martinez-Fierro
    Molecules.2023; 28(5): 2413.     CrossRef
  • Cyclometalated iridium(III) complexes combined with fluconazole: antifungal activity against resistant C. albicans
    Jun-Jian Lu, Zhi-Chang Xu, Hou Zhu, Lin-Yuan Zhu, Xiu-Rong Ma, Rui-Rui Wang, Rong-Tao Li, Rui-Rong Ye
    Frontiers in Cellular and Infection Microbiology.2023;[Epub]     CrossRef
Research Support, Non-U.S. Gov't
Performance of PCR-reverse blot hybridization assay for detection of rifampicin-resistant Mycobacterium leprae
Hye-young Wang , Hyunjung Kim , Yeun Kim , Hyeeun Bang , Jong-Pill Kim , Joo Hwan Hwang , Sang-Nae Cho , Tae Ue Kim , Hyeyoung Lee
J. Microbiol. 2015;53(10):686-693.   Published online October 2, 2015
DOI: https://doi.org/10.1007/s12275-015-5057-9
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AbstractAbstract
Drug resistance in Mycobacterium leprae is a significant problem in countries where leprosy is endemic. A sensitive, specific, and high-throughput reverse blot hybridization assay (REBA) for the detection of genotypic resistance to rifampicin (RIF) was designed and evaluated. It has been shown that resistance to RIF in M. leprae involves mutations in the rpoB gene encoding the β-subunit of the RNA polymerase. The PCR-REBA simultaneously detects both 6 wild-type regions and 5 different mutations (507AGC, 513GTG, 516TAT, 531ATG, and 531TTC) including the most prevalent mutations at positions 507 and 531. Thirty-one clinical isolates provided by Korea Institute of Hansen’s Disease were analyzed by PCR-REBA with RIF resistance of rpoB gene. As a
result
, missense mutations at codons 507 AGC and 531ATG with 2-nucleotide substitutions were found in one sample, and a missense mutation at codon 516 TAT and ΔWT6 (deletion of 530-534) was found in another sample. These cases were confirmed by DNA sequence analysis. This rapid, simple, and highly sensitive assay provides a practical alternative to sequencing for genotypic evaluation of RIF resistance in M. leprae.

Citations

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  • Prediction of Y haplogroup by polymerase chain reaction-reverse blot hybridization assay
    Sehee Oh, Jungho Kim, Sunyoung Park, Seoyong Kim, Kyungmyung Lee, Yang-Han Lee, Si-Keun Lim, Hyeyoung Lee
    Genes & Genomics.2019; 41(3): 297.     CrossRef
Eveluation of line probe assay in detecting rifampicin resistance of mycobacterium tuberculosis
Park, Young Kil , Cho, Snag Hyun , Na, Nyoung Kuk , Song, Chul Yong , Bai, gill Han , Kim, Sang Jae
J. Microbiol. 1997;35(3):177-180.
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AbstractAbstract
The purpose of this study was to evaluate the efficiency of Line Probe Assay (LiPA) in detecting the rpoB gene mutation of clinically isolated Mycobacterium tuberculosis (MTB) and to compare the level of resistance to the various rifamycins with their mutation sites. The mutation in the rpoB gene was found in 84 (97.6%) out of 86 rifampicin (RMP) resistant strains as determined by LiPA. No mutation was observed in 2 RMP resistant strains and in any of 38 RMP susceptible strains tested. Only one of 3 strains with Δ5/R5, one of 2 strains with Δ3, and one of 3 strains with Δ2/R2 LiPA profile showed a slightly lower level of resistance to the rifapentine than the other strains. Although we could not find correlations between mutation sites in the rpoB gene and the level of susceptibility to the various rifamycins, the LiPA is recommended as a fast screening tool for detection of RMP resistant MTB.

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