BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

133 related articles for article (PubMed ID: 35667143)

  • 1. In silico design of novel quinazoline-based compounds as potential Mycobacterium tuberculosis PknB inhibitors through 2D and 3D-QSAR, molecular dynamics simulations combined with pharmacokinetic predictions.
    Hanwarinroj C; Thongdee P; Sukchit D; Taveepanich S; Kamsri P; Punkvang A; Ketrat S; Saparpakorn P; Hannongbua S; Suttisintong K; Kittakoop P; Spencer J; Mulholland AJ; Pungpo P
    J Mol Graph Model; 2022 Sep; 115():108231. PubMed ID: 35667143
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Insight into the structural requirements of aminopyrimidine derivatives for good potency against both purified enzyme and whole cells of M. tuberculosis: combination of HQSAR, CoMSIA, and MD simulation studies.
    Punkvang A; Hannongbua S; Saparpakorn P; Pungpo P
    J Biomol Struct Dyn; 2016 May; 34(5):1079-91. PubMed ID: 26156406
    [TBL] [Abstract][Full Text] [Related]  

  • 3. In silico study directed towards identification of the key structural features of GyrB inhibitors targeting MTB DNA gyrase: HQSAR, CoMSIA and molecular dynamics simulations.
    Kamsri P; Punkvang A; Hannongbua S; Suttisintong K; Kittakoop P; Spencer J; Mulholland AJ; Pungpo P
    SAR QSAR Environ Res; 2019 Nov; 30(11):775-800. PubMed ID: 31607177
    [No Abstract]   [Full Text] [Related]  

  • 4.
    Shirvani P; Fassihi A
    J Biomol Struct Dyn; 2022 Aug; 40(13):5965-5982. PubMed ID: 33475043
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Mapping the binding site of a large set of quinazoline type EGF-R inhibitors using molecular field analyses and molecular docking studies.
    Hou T; Zhu L; Chen L; Xu X
    J Chem Inf Comput Sci; 2003; 43(1):273-87. PubMed ID: 12546563
    [TBL] [Abstract][Full Text] [Related]  

  • 6. In Silico Identification of Possible Inhibitors for Protein Kinase B (PknB) of
    Vieira TF; Martins FG; Moreira JP; Barbosa T; Sousa SF
    Molecules; 2021 Oct; 26(20):. PubMed ID: 34684743
    [TBL] [Abstract][Full Text] [Related]  

  • 7. 3D QSAR, Docking, Molecular Dynamics Simulations and MM-GBSA studies of Extended Side Chain of the Antitubercular Drug (6S) 2-Nitro-6- {[4-(trifluoromethoxy) benzyl] oxy}-6,7-dihydro-5H-imidazo[2,1-b] [1,3] oxazine.
    Chaudhari HK; Pahelkar A
    Infect Disord Drug Targets; 2019; 19(2):145-166. PubMed ID: 30324898
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Targeting PknB, an eukaryotic-like serine/threonine protein kinase of Mycobacterium tuberculosis with phytomolecules.
    Appunni S; Rajisha PM; Rubens M; Chandana S; Singh HN; Swarup V
    Comput Biol Chem; 2017 Apr; 67():200-204. PubMed ID: 28131886
    [TBL] [Abstract][Full Text] [Related]  

  • 9. In silico studies on p21-activated kinase 4 inhibitors: comprehensive application of 3D-QSAR analysis, molecular docking, molecular dynamics simulations, and MM-GBSA calculation.
    Gao Y; Wang H; Wang J; Cheng M
    J Biomol Struct Dyn; 2020 Sep; 38(14):4119-4133. PubMed ID: 31556340
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Structural and chemical basis for enhanced affinity to a series of mycobacterial thymidine monophosphate kinase inhibitors: fragment-based QSAR and QM/MM docking studies.
    Bueno RV; Toledo NR; Neves BJ; Braga RC; Andrade CH
    J Mol Model; 2013 Jan; 19(1):179-92. PubMed ID: 22846924
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Design of novel quinoline-aminopiperidine derivatives as
    Wang J; Zhao C; Tu J; Yang H; Zhang X; Lv W; Zhai H
    J Biomol Struct Dyn; 2019 Jul; 37(11):2913-2925. PubMed ID: 30044186
    [TBL] [Abstract][Full Text] [Related]  

  • 12. 3D-QSAR, molecular dynamics simulations, and molecular docking studies on pyridoaminotropanes and tetrahydroquinazoline as mTOR inhibitors.
    Chaube U; Bhatt H
    Mol Divers; 2017 Aug; 21(3):741-759. PubMed ID: 28577112
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Molecular modeling studies of 4,5-dihydro-1H-pyrazolo[4,3-h] quinazoline derivatives as potent CDK2/Cyclin a inhibitors using 3D-QSAR and docking.
    Ai Y; Wang ST; Sun PH; Song FJ
    Int J Mol Sci; 2010 Sep; 11(10):3705-24. PubMed ID: 21152296
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Probing the binding mechanism of substituted pyridine derivatives as effective and selective lysine-specific demethylase 1 inhibitors using 3D-QSAR, molecular docking and molecular dynamics simulations.
    Wang ZZ; Yang J; Sun XD; Ma CY; Gao QB; Ding L; Liu HM
    J Biomol Struct Dyn; 2019 Aug; 37(13):3482-3495. PubMed ID: 30175693
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Discovery of novel and potent InhA inhibitors by an
    Hanwarinroj C; Phusi N; Kamsri B; Kamsri P; Punkvang A; Ketrat S; Saparpakorn P; Hannongbua S; Suttisintong K; Kittakoop P; Spencer J; Mulholland AJ; Pungpo P
    Future Med Chem; 2022 May; 14(10):717-729. PubMed ID: 35485258
    [No Abstract]   [Full Text] [Related]  

  • 16. Computational investigation of imidazopyridine analogs as protein kinase B (Akt1) allosteric inhibitors by using 3D-QSAR, molecular docking and molecular dynamics simulations.
    Gu X; Wang Y; Wang M; Wang J; Li N
    J Biomol Struct Dyn; 2021 Jan; 39(1):63-78. PubMed ID: 31838955
    [TBL] [Abstract][Full Text] [Related]  

  • 17. A novel protein kinase inhibitor IMB-YH-8 with anti-tuberculosis activity.
    Xu J; Wang JX; Zhou JM; Xu CL; Huang B; Xing Y; Wang B; Luo R; Wang YC; You XF; Lu Y; Yu LY
    Sci Rep; 2017 Jul; 7(1):5093. PubMed ID: 28698545
    [TBL] [Abstract][Full Text] [Related]  

  • 18. 3D-QSAR and molecular modeling studies on 2,3-dideoxy hexenopyranosid-4-uloses as anti-tubercular agents targeting alpha-mannosidase.
    Shah P; Saquib M; Sharma S; Husain I; Sharma SK; Singh V; Srivastava R; Shaw AK; Siddiqi MI
    Bioorg Chem; 2015 Apr; 59():91-6. PubMed ID: 25727263
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Development of novel monoamine oxidase B (MAO-B) inhibitors by combined application of docking-based alignment, 3D-QSAR, ADMET prediction, molecular dynamics simulation, and MM_GBSA binding free energy.
    El Aissouq A; Chedadi O; Bouachrine M; Ouammou A; Khalil F
    J Biomol Struct Dyn; 2023 Jul; 41(10):4667-4680. PubMed ID: 35510607
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Identification of DprE1 inhibitors for tuberculosis through integrated in-silico approaches.
    Dash S; Rathi E; Kumar A; Chawla K; Kini SG
    Sci Rep; 2024 May; 14(1):11315. PubMed ID: 38760437
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.