Could chroman-4-one derivative be a better inhibitor of PTR1? – Reason for the identified disparity in its inhibitory potency in Trypanosoma brucei and Leishmania major

Omolabi, Kehinde F.; Iwuchukwu, Emmanuel Amarachi; Odeniran, Paul Olalekan; Soliman, Mahmoud E. S.

doi:10.1016/j.compbiolchem.2020.107412

Cited by 4 publications

(2 citation statements)

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“…A recent study proved that hydrophobic groups and hydrogen bond acceptors may work in the inhibitory potency of flavonoids existed in herbal products on breast cancer resistance protein [ 101 ]. The interactions of the high-affinity conventional hydrogen bond in Trypanosoma brucei pteridine reductase 1 or Leishmania major pteridine reductase 1 with chroman-4-one moiety expose their relevance on the compound activity and could be one of the causes of inhibitory effects of chroman-4-one moiety to the two reductases [ 102 ]. The binding affinity of FKBP22 of a psychrophilic bacterium, Shewanella sp.…”

Section: Discussionmentioning

confidence: 99%

“…e interactions of the high-affinity conventional hydrogen bond in Trypanosoma brucei pteridine reductase 1 or Leishmania major pteridine reductase 1 with chroman-4-one moiety expose their relevance on the compound activity and could be one of the causes of inhibitory effects of chroman-4-one moiety to the two reductases [102]. e binding affinity of FKBP22 of a psychrophilic bacterium, Shewanella sp.…”

Section: Discussionmentioning

confidence: 99%

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Comparison and Analysis on the Existing Single-Herbal Strategies against Viral Myocarditis

et al. 2021

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Purpose. Herbal medicine is one of crucial symbols of Chinese national medicine. Investigation on molecular responses of different herbal strategies against viral myocarditis is immeasurably conducive to targeting drug development in the current international absence of miracle treatment. Methods. Literature retrieval platforms were applied in the collection of existing empirical evidences for viral myocarditis-related single-herbal strategies. SwissTargetPrediction, Metascape, and Discovery Studio coordinating with multidatabases investigated underlying target genes, interactive proteins, and docking molecules in turn. Results. Six single-herbal medicines consisting of Huangqi (Hedysarum Multijugum Maxim), Yuganzi (Phyllanthi Fructus), Kushen (Sophorae Flavescentis Radix), Jianghuang (Curcumaelongae Rhizoma), Chaihu (Radix Bupleuri), and Jixueteng (Spatholobus Suberectus Dunn) meet the requirement. There were 11 overlapped and 73 unique natural components detected in these herbs. SLC6A2, SLC6A4, NOS2, PPARA, PPARG, ACHE, CYP2C19, CYP51A1, and CHRM2 were equally targeted by six herbs and identified as viral myocarditis-associated symbols. MCODE algorithm exposed the hub role of SRC and EGFR in strategies without Jianghuang. Subsequently, we learned intermolecular interactions of herbal components and their targeting heart-tissue-specific CHRM2, FABP3, TNNC1, TNNI3, TNNT2, and SCN5A and cardiac-myocytes-specific IL6, MMP1, and PLAT coupled with viral myocarditis. Ten interactive characteristics such as π-alkyl and van der Waals were modeled in which ARG111, LYS253, ILE114, and VAL11 on cardiac troponin (TNNC1-TNNI3-TNNT2) and ARG208, ASN106, and ALA258 on MMP1 fulfilled potential communicating anchor with ellagic acid, 5α, 9α-dihydroxymatrine, and leachianone g via hydrogen bond and hydrophobic interaction, respectively. Conclusions. The comprehensive outcomes uncover differences and linkages between six herbs against viral myocarditis through component and target analysis, fostering development of drugs.

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Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%