Development of thiazole appended novel hydrazones as a new class of α-amylase inhibitors with anticancer assets: An in silico and in vitro approach
Sindhu, Jayant; Chahal, Sandhya; Punia, Jyoti; Rani, Payal; Singh, Rajvir; ., Mayank; Kumar, Parvin; Kataria, Ramesh; Joshi, Gaurav; RSC Medicinal Chemistry  (2023) –; doi:10.1039/D2MD00431C

data_7246288
_publ_section_title
;
 Development of thiazole appended novel hydrazones as a new class of
 \a-amylase inhibitors with anticancer assets: An in silico and in vitro
 approach
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D2MD00431C
_journal_year                    2023
_chemical_formula_moiety         'C17 H14 Cl N5 O S'
_chemical_formula_sum            'C17 H14 Cl N5 O S'
_chemical_formula_weight         370.844
_chemical_name_systematic        Hydrazone
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-12-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-02 deposited with the CCDC.	2023-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.553(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5221(5)
_cell_length_b                   15.2245(7)
_cell_length_c                   10.1523(5)
_cell_measurement_reflns_used    5388
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1050
_cell_measurement_theta_min      3.3750
_cell_volume                     1715.69(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9387
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -67.00 -30.00   0.50   20.26    --   -9.79 -64.00 -85.00   74
  2  \w    -16.00  48.00   0.50   20.26    --   -9.79  64.00  50.00  128
  3  \w    -10.00  31.00   0.50   20.26    --   10.07  64.00  50.00   82
  4  \w    -51.00 -21.00   0.50   20.26    --   10.07 -64.00 -85.00   60
  5  \w    -28.00  -2.00   0.50   20.26    --   -9.79 -57.00-150.00   52
  6  \w     -2.00  74.00   0.50   20.26    --   10.07  38.00  30.00  152
  7  \w     -5.00  67.00   0.50   20.26    --   10.07  57.00-120.00  144
  8  \w      3.00  58.00   0.50   20.26    --   10.07-125.00 -60.00  110
  9  \w    -59.00  22.00   0.50   20.26    --   10.07 -19.00 150.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0386431000
_diffrn_orient_matrix_UB_12      0.0330233000
_diffrn_orient_matrix_UB_13      -0.0136153000
_diffrn_orient_matrix_UB_21      0.0436261000
_diffrn_orient_matrix_UB_22      -0.0106263000
_diffrn_orient_matrix_UB_23      0.0617786000
_diffrn_orient_matrix_UB_31      0.0261799000
_diffrn_orient_matrix_UB_32      -0.0311013000
_diffrn_orient_matrix_UB_33      -0.0354608000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.9981
_diffrn_reflns_Laue_measured_fraction_max 0.9387
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14897
_diffrn_reflns_point_group_measured_fraction_full 0.9981
_diffrn_reflns_point_group_measured_fraction_max 0.9387
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         3.25
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       needle
_exptl_crystal_F_000             765.508
_exptl_crystal_preparation       'Slow evaporation'
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.2837
_refine_diff_density_min         -0.2834
_refine_diff_density_rms         0.0705
_refine_ls_d_res_high            0.7729
_refine_ls_d_res_low             6.2779
_refine_ls_goodness_of_fit_ref   1.0325
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0325
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+0.1415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1545
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2227
_reflns_number_total             3646
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2md00431c2.cif
_cod_data_source_block           RK-DJ
_cod_original_cell_volume        1715.69(15)
_cod_database_code               7246288
_chemical_oxdiff_formula         'C H N O S Cl'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N14(H14), C6(H6), C5(H5), C2(H2), C10(H10), C3(H3), C21(H21), C22(H22),
 C23(H23), C24(H24)
2.b Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c)
;
_olex2_exptl_crystal_mounting_method 'mounted using loop'
_olex2_submission_original_sample_id L2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.343
_oxdiff_exptl_absorpt_empirical_full_min 0.714