Single-crystal X-ray Diffraction Research Articles

Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States.

An isostructural series of FeII, FeIII, and FeIV complexes [Fe(ImP)2]0/+/2+ utilizing the ImP 1,1'-(1,3-phenylene)bis(3-methyl-1-imidazol-2-ylidene) ligand, combining N-heterocyclic carbenes and cyclometalating functions, is presented. The strong donor motif stabilizes the high-valent FeIV oxidation state yet keeps the FeII oxidation state accessible from the parent FeIII compound. Chemical oxidation of [Fe(ImP)2]+ yields stable [FeIV(ImP)2]2+. In contrast, [FeII(ImP)2]0, obtained by reduction, is highly sensitive toward oxygen. Exhaustive ground state characterization by single-crystal X-ray diffraction, 1H NMR, Mössbauer spectroscopy, temperature-dependent magnetic measurements, a combination of X-ray absorption near edge structure and valence-to-core, as well as core-to-core X-ray emission spectroscopy, complemented by detailed density functional theory (DFT) analysis, reveals that the three complexes [Fe(ImP)2]0/+/2+ can be unequivocally attributed to low-spin d6, d5, and d4 complexes. The excited state landscape of the FeII and FeIV complexes is characterized by short-lived 3MLCT and 3LMCT states, with lifetimes of 5.1 and 1.4 ps, respectively. In the FeII-compound, an energetically low-lying MC state leads to fast deactivation of the MLCT state. The distorted square-pyramidal state, where one carbene is dissociated, can not only relax into the ground state, but also into a singlet dissociated state. Its formation was investigated with time-dependent optical spectroscopy, while insights into its structure were gained by NMR spectroscopy.

Pyrazolone-Based Zn(II) Complexes Display Antitumor Effects in Mutant p53-Carrying Cancer Cells.

The synthesis and characterization of nine Schiff bases of pyrazolone ligands HLn (n = 1-9) and the corresponding zinc(II) complexes 1-9 of composition [Zn(Ln)2] (n = 1-9) are reported. The molecular structures of complexes 2, 3, 4, 8, and 9 were determined by single-crystal X-ray diffraction analysis, highlighting in all cases a distorted tetrahedral geometry around the Zn(II) ion. Density functional theory studies are performed on both the HLn ligands and the derived complexes. A mechanism of dissociation and hydrolyzation of the coordinated Schiff base ligands is suggested, confirmed experimentally by powder X-ray diffraction study and photophysical studies. Complexes 1-9 were investigated in vitro as anticancer agents, along with mutant p53 (mutp53) protein levels in human cancer cell lines carrying R175H and R273H mutp53 proteins. Only those complexes with the highest Zn(II) ion release via dissociation have shown a significant cytotoxic activity with reduction of mutp53 protein levels.

Structure, Covalency, and Paramagnetism of Homoleptic Actinide and Lanthanide Amidinate Complexes.

Isostructural trivalent lanthanide and actinide amidinates bearing the N,N'-bis(isopropyl)benzamidinate (iPr2BA) ligand [LnIII/AnIII(iPr2BA)3] (Ln = La, Nd, Sm, Eu, Yb, Lu; An = U, Np) have been synthesized and characterized in both solid and solution states. All compounds were examined in the solid state utilizing single crystal X-ray diffraction (SC-XRD), revealing a notable deviation in the actinide series with shortened bond lengths compared to the trend in the lanthanide series, suggesting a nonionic contribution to the actinide-ligand bonding. Quantum-chemical bonding analysis further elucidated the nature of these interactions, highlighting increased covalency within the actinide series, as evidenced by higher delocalization indices and greater 5f orbital occupation, except for Th(III) and Pa(III), which demonstrated substantial 6d orbital occupancies. An in-depth paramagnetic NMR study in solution also sheds light on the covalent character of actinide-ligand bonding, with the separation of pseudocontact (PCS) and contact shift (FCS) contributions employing the Bleaney and Reilley method. This analysis unveiled significant contact contributions in the actinide complexes, indicating enhanced covalency in actinide-ligand bonding. To corroborate these observations, an accurate PCS calculation method based on the Kuprov equation, incorporating both the distribution of electronic spin density and magnetic susceptibility obtained from CASSCF calculations, was applied and compared with experimental values.

Fungal Coculture of Herpotrichia sp. and Trametes versicolor Induces Production of Diverse Metabolites with Anti-Parkinson's Neuroprotective Activity.

Co-cultivation of isopod-associated fungi Herpotrichia sp. SF09 and Trametes versicolor SF09A led to the reciprocal induction of thirteen new compounds (1-7 and 9-13) with diverse architectures. Importantly, compounds 1 and 2 are rare fungal sesquiterpene-saccharide hybrids incorporating a xylopyranose moiety, compound (±)-3 represents the first example of a natural linear sesquiterpene racemate, and compound 7 is a rare α-pyrone derivative with a xylopyranose motif. Their structures were elucidated by analysis of NMR and mass spectrometry data, and their absolute configurations were determined by Mosher's method, microscale derivatization, and single-crystal X-ray diffraction, as well as ECD calculations. All the isolated compounds ameliorated MPP+-induced oxidative damage in PC12 cells in a dose-dependent fashion. Among them, compounds 5 and 15 showed significant protective action against neuronal injury by MPP+ at 5 μM. Meanwhile, transcriptome sequencing was performed to evaluate the molecular mechanism of the neuroprotective activity for compound 5. Results indicated that compound 5 might mitigate MPP+-induced neuronal injury through the regulation of multiple signaling pathways, including the PI3K-Akt and MAPK pathways. Our findings suggested that compound 5 could be a promising neuroprotective agent for the treatment of Parkinson's disease.

Hydrogen atom abstraction as a synthetic route to a square planar CoII complex with a redox-active tetradentate PNNP ligand.

Redox-active ligands improve the reactivity of transition metal complexes by facilitating redox processes independent of the transition metal center. A tetradentate square planar (PNCH2CH2NP)CoII (1) complex was synthesized and the ethylene backbone was dehydrogenated through hydrogen atom abstraction to afford (PNCHCHNP)CoII (2), which now contains a redox-active ligand. The ligand backbone of 2 can be readily hydrogenated with H2 to regenerate 1. Reduction of 1 and 2 with KC8 in the presence of 18-crown-6 results in cobalt-based reductions to afford [(PNCH2CH2NP)CoI][K(18-crown-6)] (3) and [(PNCHCHNP)CoI][K(18-crown-6)] (4), respectively. Cyclic voltammetry revealed two reversible oxidation processes for 2, presumed to be ligand-based. Following treatment of 2 with one equivalent of FcPF6, the one-electron oxidation product {[(PNCHCHNP)CoII(THF)][PF6]}·THF (5) was obtained. Treating 5 with an additional equivalent of FcPF6 affords the two-electron oxidation product [(PNCHCHNP)CoII][PF6]2 (6). Addition of PMe3 to 5 produced [(PNCHCHNP)CoII(PMe3)][PF6] (7). A host of characterization methods including nuclear magnetic resonance (NMR) spectroscopy, electron paramagnetic resonance (EPR) spectroscopy, cyclic voltammetry, magnetic susceptibility measurements using SQUID magnetometry, single-crystal X-ray diffraction, and density functional theory calculations were used to assign 5 and 6 as ligand-based oxidation products of 2.

Three New Steroids from the Roots of Marsdenia tenacissima.

Three undescribed pregnane steroids, 12β-O-4-hydroxybenzoyl tenacigenin D (1), 12β-O-4-hydroxybenzoyl tenacigenin A (2), and 11α-nicotinoyl-17β-marsdenin (3), along with two known analogues (4 and 5), were isolated from the roots of Marsdenia tenacissima. Their structures were elucidated using one- and two-dimensional NMR, high-resolution electron ionization-mass spectrometry, single-crystal X-ray diffraction data, and experimental and density-functional-theory-calculated electronic circular dichroism measurements. All isolated compounds were evaluated for their cytotoxic activities against human lung cancer cells (A549), ovarian carcinoma cells (SKOV-3), gastric cancer cells (MGC 803) and breast cancer cells (MCF-7). Notably, 3 exhibited significant cytotoxic activity against both A549 (median inhibitory concentration (IC50) = 16.79 μM) and SKOV-3 (IC50 = 12.30 μM) cells while exhibiting moderate cytotoxicity on MGC803 and MCF-7 cells.

Atomically Precise Ternary Cluster: Polyoxometalate Cluster Sandwiched by Gold Clusters Protected by N-Heterocyclic Carbenes.

Coinage metal (Au, Ag, Cu) cluster and polyoxometalate (POM) cluster represent two types of subnanometer "artificial atoms" with significant potential in catalysis, sensing, and nanomedicine. While composite clusters combining Ag/Cu clusters with POM have achieved considerable success, the assembly of gold clusters with POM is still lagging. Herein, we first designedly synthesized two cluster structural units: an Au3O cluster stabilized by diverse N-heterocyclic carbene (NHC) ligands and an amine-terminated POM linker. The subsequent reaction involved amine substitution in the POM linker for the central O atom in the Au3O cluster, resulting in the first ternary composite cluster - a POM cluster sandwiched by two Au clusters protected by NHCs. Single-crystal X-ray diffraction and other characteristic methods characterized their atomically precise structures. Furthermore, altering the NHC ligands decreased the number of gold atoms in the sandwich structures, accompanying the different protonated degrees of amine ligand in the terminal end of the POM linker. These composite clusters showed excellent performances in catalytic H2O2 conversion through the synergistic effect between gold clusters and POM clusters. This work opens a new avenue to functional composite metal clusters and would promote their enhanced catalysis applications through intercluster synergistic interactions within composite systems.

Synthesis and crystal structure of acentric anhydrous beryllium carbonate Be(CO3).

The anhydrous alkaline earth metal carbonate Be(CO3) was synthesized in a laser-heated diamond anvil cell at moderate pressures and temperatures (20(2) GPa and 1500(200) K) by a reaction of BeO with CO2. It crystallizes in the acentric, trigonal space group P3121 with Z = 3. The crystal structure was obtained from synchrotron single crystal X-ray diffraction data and confirmed by density functional theory-based calculations in combination with Raman spectroscopy. Second harmonic generation measurements were employed to verify the acentric space group symmetry. The crystal structure of Be(CO3) is characterized by the presence of isolated [CO3]2--groups and BeO4-tetrahedra. This is a new structure type and such a topology has not been observed in carbonates before. Be(CO3) can be recovered to ambient conditions and is not undergoing a phase transition during decompression.

A new ciprofibrate calcium salt with improved solubility and intrinsic dissolution rate.

Ciprofibrate (CIP) is an active pharmaceutical ingredient (API) classified as class II on the basis of biopharmaceutical classification system (BCS), what indicates that it has low solubility in aqueous solvents. The use of API salts has attracted attention due to their improvements in solubility, tolerability, higher rate and extent of absorption, and faster onset of the therapeutic effect. In this work, a new crystalline CIP monohydrated calcium salt (Ca(CIP)2.H2O) was successfully obtained and its crystal structure determined by single crystal X-ray diffraction analysis (SCXRD). Additionally, Ca(CIP)2.H2O was widely characterized by powder X-ray diffraction (PXRD), Fourier-transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), thermogravimetric analysis (TGA) and submitted to solubility, intrinsic dissolution and accelerated stability studies. Ca(CIP)2.H2O exhibited higher solubility and dissolution rate than CIP-free form and was stable up to 6 months at 40°C (75%RH). Therefore, Ca(CIP)2.H2O may be a viable alternative for use in solid dosage forms.

Alkaloids from Anacyclus pyrethrum.

Twelve undescribed alkaloids, including eight pyrrolo[3,2-g]isoquinoline alkaloids (+)/(-)-anacyquinoline A (1a/1b), (±)-anacyquinoline B (2), (+)/(-)-anacyquinoline C (3a/3b), (±)-anacyquinoline D (4), (±)-anacyquinoline E (5), and (±)-anacyquinoline F (6), together with four pyrrolo[2,3-g]quinoline alkaloids (+)/(-)-anacyquinoline G (7a/7b), (±)-anacyquinoline H (8), and (±)-anacyquinoline I (9), were isolated from the roots of Anacyclus pyrethrum (L.) DC. Their structures were determined via spectroscopic analyses (UV, IR, NMR), HRESIMS, quantum chemical calculations of ECD, DP4+ analysis, and single-crystal X-ray diffraction analysis (Cu Kα). Furthermore, in bioassay, (+)/(-)-anacyquinoline G (7a/7b) and (±)-anacyquinoline H (8) showed inhibition on nitric oxide production in lipopolysaccharide -induced RAW 264.7 cells with IC50 values of 41.4, 44.1, and 31.4 μM, respectively, indicating their potential anti-inflammatory bioactivity.

Synthesis, Anti-Oomycete and Anti-Fungal Activities of Anhydride Derivatives of Oleanolic Acid.

Oleanolic acid is a pentacyclic triterpenoid extracted and isolated from the fruit of plants in the Ligustrum lucidum Ait. in the family Oleaceae. To discover biorational natural product-based pesticides, a series of oleanolic acid derivatives containing anhydride active skeletons were prepared by ingeniously introducing an active acyloxy group at its C-28 carboxyl position, and their structures were well characterized by 1H NMR, 13C NMR, HRMS, and m.p.. The stereochemical configuration of compound 8e was confirmed using single-crystal X-ray diffraction. Furthermore, bioactivities of these compounds as anti-oomycete and anti-fungal agents against two serious agricultural pests, Phytophthora capsici and Fusarium graminearum we assessed. Amongst evaluated compounds, 1) Compounds 8h and 8j displayed significant anti-oomycete against P. capsici, with EC50 values of 54.73 and 65.15 mg/L, respectively. 2) The target compounds have obvious selectivity, and their anti-oomycete activity is significantly better than their anti-fungal activity. 3) Interestingly, there are significant differences in the structure-activity relationship of different substituents or the same substituent at different positions anti-oomycete and anti-fungal against P. capsici and F. graminearum, respectively. The study provides an idea for further exploring the bioactivities of 28-acyloxyoleanolic acid derivatives, and develops the application of 28-acyloxyoleanolic acid derivatives containing anhydride in agriculture.

Synthesis and Photocatalytic sp3 C-H Bond Functionalization of Salen-Ligand-Supported Uranyl(VI) Complexes

Recent years have seen increasing interest in uranyl(VI) photocatalysis. In this study, uranyl complexes were successfully synthesized from ligands L1–L6 and UO2(NO3)2·6H2O under reflux conditions, yielding products 1–6 with yields ranging from 30% to 50%. The complexes were thoroughly characterized using NMR spectroscopy, single-crystal X-ray diffraction, and elemental analysis. The results indicate that complexes 1–5 possess a pentagonal bipyramidal geometry, whereas complex 6 exhibits an octahedral structure. The photocatalytic properties of these novel complexes for sp3 C-H bond functionalization were explored. The results demonstrate that complex 4 functions as an efficient photocatalyst for converting C-H bonds to C-C bonds via hydrogen atom transfer under blue light irradiation.

A New Azide-Bridged Polymeric Manganese (III) Schiff Base Complex with an Allylamine-Derived Ligand: Structural Characterization and Activity Spectra

This paper reports the synthesis and structural characterization of a novel azide-bridged polymeric manganese (III) Schiff base complex, using 2-((allylimino)methyl)-6-ethoxyphenol as a ligand. The crystal structure of the synthesized compound, elucidated by single-crystal X-ray diffraction analysis, indicates that it crystallizes in the monoclinic space group P21/c. The complex is found to display an octahedral geometry in which the central manganese Mn(III) coordinates with two bidentate donor Schiff base ligands via oxygen and nitrogen atoms. In addition, the metallic centers are linked together to form a one-dimensional chain bridged by end-to-end azide ligands. To offer a more thorough characterization of the synthesized compound, the study incorporates experimental data from FT-IR, UV-Vis, and cyclic voltammetry, alongside computational results from Hirshfeld surface analysis and DFT calculations conducted for both the ligand and complex. The computational analyses provided valuable insights into the intrachain and interchain interactions within the crystal structure, clarified the conformational characteristics of the isolated ligand molecule, and aided in the interpretation of the experimental IR spectra. Furthermore, an assessment of the compound’s drug-like properties was conducted using activity spectra for substances (PASS) predictions, revealing potential pharmacological activities.

Substrate-controlled chemoselective assembly of coumarins and Morita–Baylis–Hillman alcohols from salicylaldehydes with acrylates

Substrate-controlled divergent reactions of between salicylaldehydes and acrylates have been developed. By using methyl acrylate as the substrate with salicylaldehydes, a domino reaction was established, delivering coumarins with good yield (up to 81% yields) and high chemoselectivity under mild conditions. Whereas the methyl acrylate was changed to tert-butyl acrylate or iso-propyl acrylate, the classical Morita − Baylis − Hillman adducts were produced in good yields (up to 75% yields) under near exclusivity under the otherwise identical reaction conditions, without any other competitive products. Additionally, the synthetic utility of the present methodology was further demonstrated by synthetic transformation. The structure of the typical product was unambiguously established by single crystal X-ray diffraction analysis.

Copper (II) halide compounds with cationic N-donor ligands: Design, synthesis, structure and magnetism

Copper (II) complexes of the cationic ligands 1-(4′-pyridyl)-pyridinium (L1) and 1-(4′-pyridyl)-pyridin-4-ol (L2) have been prepared and characterized by single crystal X-ray diffraction and variable temperature magnetic susceptibility measurements: [Cu(L1)2X2]X2 [where X = Cl (1), Br (2)], and [Cu(L2)2X2]X2 [where X = Cl (3), Br (4)]. The complexes are fundamentally square planar with L2X2 coordination planes and long, semi-coordinate bonds to the additional halide ions. All compounds crystallize in monoclinic systems with 1 and 2 in the P21/n space group and 3 and 4 in the P21/c space group. The crystal structures are stabilized by both non-classical (in the case of 1 and 2) and classical (3 and 4) hydrogen bonds. EPR data for 1–4 support a rhombohedral structure, in good agreement with the local geometry as seen in the crystal structures. Magnetic susceptibility measurements show the presence of very weak antiferromagnetic interactions. In addition, the syntheses and magnetic properties of two neutral complexes, [Cu(L3)2X2]·2H2O [L3 = 1-(4′-pyridino)-4-pyridone; X = Cl (5), Br (6)] are reported. Magnetic susceptibility data indicate the presence of moderate antiferromagnetic exchange interactions [J ∼ 28 K (5), 60 K (6)] which were well modeled by the S = 1/2 Heisenberg uniform chain model.

One pot synthesis and crystal of N-benzoyl(benzo)thiazol-2-amine borodifluoride complexes (NBO) with aggregation induced luminescence properties

In this paper, N-benzoyl(benzo)thiazol-2-amine borodifluoride complexes (NBOs) were synthesized directly from benzoyl chloride and (benzo)thiazol-2-amine by one-pot method. The molecular structures of the target compounds were characterized by nuclear magnetic resonance (NMR), high resolution mass spectrometry and single crystal X-ray diffraction. The optical properties of the compounds were measured by UV–Vis absorption and fluorescence spectra. In CH2Cl2, this compounds exhibit large Stokes shifts, the maximum absorption peaks of NBO-1, NBO-2 and NBO-3 are 327 nm, 342 nm and 362 nm, and the maximum emission peaks are 400 nm, 442 nm and 498 nm, respectively. It can also be found that the absorption and emission spectra are redshifted with the increase of the conjugated system. Further more, we found that NBO-2 and NBO-3 molecules with additional benzo structure have the properties of aggregation induced emission, while NBO-1 show weak fluorescence in both solution and aggregation state.

Glycine-magnesium nitrate tetrahydrate: A unique energetic complex for direct combustion synthesis of nanosized MgO

While numerous combustion methods have been explored for the synthesis of magnesium oxide (MgO), this study presents a unique approach that intentionally overcomes the inherent diffusion limitations associated with traditional combustion synthesis. This was achieved by forming a fuel and oxidizer complex from a 1:1 mol ratio of magnesium nitrate:glycine using the solvent evaporation method. Single crystal x-ray diffraction (SC-XRD) confirmed complex formation. DSC-TGA indicated that the complex reactivity is altered from a physical mixture and exothermically decomposes after partial dehydration. The resulting complex was then combusted to form MgO. The product morphology, as revealed by SEM, showed agglomerated foam-like structures with nanoscale particles on the order of 10 nm. This work demonstrates the potential for a host of metal nitrate-glycine complexes and opens possibilities for tailored applications from fertilizer delivery to catalyst formation.

Crystal structure, Hirshfeld surface analysis, computational study and molecular docking simulation of 4-aminoantipyrine derivative

Herein, a new derivative (4APSA) has been synthesized by treating 4-aminoantipyrine with succinic anhydride at 25 °C employing glacial acetic acid as a solvent. The molecular structure of 4APSA is investigated via single crystal X-ray diffraction (XRD) analysis. Cambridge structure database CSD 2023.3.1 (updated March 2024) was used for comparison of 4APSA with the associated reported structures. The supramolecular assemblage was alleviated by several intermolecular connections. Hirshfeld surface analysis was conducted for further assessment of intermolecular interactions with respect to interatomic contacts for 4APSA and a closely associated structure having a reference code of HOMDUI. Interaction energy calculations were performed at B3LYP/6–31G(d,p) electron density level to find the type of interaction energy that had the highest contribution to the supramolecular assembly. Moreover, in-depth DFT calculations were studied at B3LYP/6-311++g(d,p) level to obtain molecular structure, Mulliken charge analysis, MEP surface, electronic properties, quantum chemical reactivity, and DOS spectrum. Strong correlations are found between theoretical and experimental structures. The ADME-T prediction was applied for the 4APSA, 4AP, and SA compounds utilizing OSIRIS DataWarrior. Docking simulation demonstrates the high tendency of 4APSA to bind with the active sites of Cannabinoid Receptor Subtype 2 (CB2R) compared to JWH-018. This finding suggested that the synthesized compound has a positive effect on the CB2R protein.

Improved photostability, solubility, hygroscopic stability and antimicrobial activity of fleroxacin by synthesis of fleroxacin-D-tartaric acid pharmaceutical salt

To improve the solubility of the fluoroquinolone drug fleroxacin (FL), based on the previous experience of our research group in synthesizing co-crystals/salts of quinolone drugs to improve the physicochemical properties of drugs, Fleroxacin-D-tartaric acid dihydrate salt (FL-D-TT, C17H19F3N3O3·C4H5O6·2(H2O)), was synthesized for the first time using fleroxacin and D/L-tartaric acid (D/L-TT). Structural characterization of FL-D-TT was carried out using single-crystal X-ray diffraction, infrared spectral analysis (FT-IR) and powder X-ray diffraction (PXRD). Molecular electrostatic potential analysis showed that D-tartaric acid interacted more readily with FL than L-tartaric acid. The solubility of FL-D-TT (9.71 mg/mL, 1.82 mg/mL) was significantly higher compared to FL (0.39 mg/mL, 0.71 mg/mL) in water and buffer solution at pH 7.4. This may be attributed to the formation of charge-assisted hydrogen bonds (CAHBs) between FL and D-TT that facilitates the dissociation of FL cations in the dissolution medium, leading to an increase in FL solubility. This also led to some improvement in the in vitro antimicrobial activity of FL-D-TT against E. coli, S. typhi, and S. aureus. In addition, the hygroscopic stability of FL has been improved. Surprisingly, FL-D-TT had better photostability than FL, which could be attributed to the introduction of D-TT to make the photosensitizing moiety of FL more stable, which led to the improvement of the photostability of FL.

Structural studies, DFT computational analysis and inhibitory potential of (E)-N'-(2-bromophenyl)-N-(2,6-diisopropylphenyl)formamidine against CDK1 and CDK2

Compound (E)-N'-(2-bromophenyl)-N-(2,6-diisopropylphenyl)formamidine (BDF) was synthesized and elucidated by FT-IR, UV–Visible, 13C & 1H -NMR, spectroscopy as well as mass spectrometry techniques. The crystal structure of BDF was affirmed using single crystal X-ray diffraction technique. The molecular conformation of BDF is such that the dihedral angle between its phenyl rings is 57.62(10)° while the two rings were orientated with the formamidine functional group in a synclinical form. The intermolecular N—H…N together with C—H…π hydrogen bonding patterns exist in the crystal packing of BDF and Hirshfeld surface (HS) analysis was carried out to study their significance in the formation of one-dimensional supramolecular architectures within the crystal lattice of BDF. The geometry parameters of BDF were investigated using various basis sets and the B3LYP/6–311++G(d,p)[cc-PVTZ-PP] level of theory gave the closest match to the experimental values. The calculated ELUMO, EHOMO and energy band gap (∆E) values for BDF are -0.85 eV, -5.97 eV, and 5.12 eV respectively. The inhibitory potential of BDF against cyclin-dependent kinase 1 (CDK1) and 2 (CDK2) were investigated through molecular docking, molecular dynamics (MD) simulations as well as post-MD which include Root Mean Square Fluctuation (RMSF), Root of Gyration (RoG) and Root Mean Square Deviation (RMSD). The molecular docking studies revealed that BDF has better docking scores than known inhibitor (roscovitine) of CDK1 and CDK2. Outcomes of the MD simulation unveiled that BDF exhibited good free binding energies against the two proteins but did not outshine the ones for roscovitine. However, further optimization of BDF could enhance its binding energies against CDK1 and CDK2. Pharmacokinetics and pharmacological approximation revealed that BDF did not violate the Lipinski’ rule and this indicates its tendency to be orally bioavailable and to a lesser extent toxic.