Adduct Complexes Research Articles

A highly water-soluble phenoxazine quaternary ammonium compound catholyte for pH-neutral aqueous organic redox flow batteries

The pH-neutral aqueous redox flow battery (ARFB) is one of the most attractive flow batteries due to its non-corrosiveness, low-cost, and wider electrochemical stability window compared to those with acidic or alkaline electrolytes. However, there are few families of organic redox-active molecules available as catholyte materials for pH-neutral ARFBs. Herein, through incorporation of quaternary ammonium moiety into the redox-active phenoxazine nucleus, an organic catholyte material, N, N, N-trimethyl-2-(10H-phenoxazin-10-yl) ethan-1-aminium chloride (NEt-POZ) is achieved for pH-neutral ARFBs. The NEt-POZ has a high redox potential of 0.79 V versus SHE and rapid redox kinetics (0.23 cm s−1) as well as high water-solubility (∼2.6 M in H2O). Paired with a methyl viologen (MV) anolyte in the pH-neutral aqueous electrolyte, a viologen-phenoxazine ARFB full cell is assembled, which shows an open circuit voltage of ∼1.23 V. However, the results of long-term cycling experiments indicate low Coulomb efficiency and rapid declining capacity of the NEt-POZ catholyte. The mechanism analysis unveils that the unstable doubly oxidized tri-cations (NEt-POZ3+) formed via the disproportionation of radical di-cations (NEt-POZ2+) in solution readily react with chloride anions to form poly-chlorinated derivatives, which precipitate from the catholyte due to their poor water solubility, leading to a rapid decrease in capacity. When there is no chloride present in the electrolyte solution, highly reactive NEt-POZ3+ cations can interact with other counter-anions (such as sulfate and carbonate ions) and even water to form complex adducts.

Adducts of bovine serum albumin and binuclear nitrosyl iron complex with thiosulfate ligands: a molecular docking and quantum chemical study

Adducts of bovine serum albumin and binuclear nitrosyl iron complex with thiosulfate ligands: a molecular docking and quantum chemical study

Seven-Coordinate Group 6 Metal Hydrides Obtained by H2 Activation at B(C6F5)3 Adducts of N2 Complexes: Frustrated Lewis Pair-Type Reactivity of The B-N Linkage.

The adducts 2M,R of general formula trans-[(L)M{R2P(CH2)2PR2}2{N2B(C6F5)3}] (L=ø or N2, M=Mo or W, R=Et or Ph), formed from Lewis acid-base pairing of B(C6F5)3 to a dinitrogen ligand of zero-valent group 6 bis(phosphine) complexes trans-[M{R2P(CH2)2PR2}2(N2)2] are shown to react with dihydrogen to afford hepta-coordinated bis(hydride) complexes [M(H)2{R2P(CH2)2PR2}{N2B(C6F5)3}] 3M,R which feature the rare ability to activate both dinitrogen and dihydrogen at a single metal center, except in the case where M=Mo and R=Ph for which fast precipitation of insoluble [Mo(H)4(dppe)2] (dppe=1,2-bis(diphenylphosphino)ethane) occurs. The frustrated Lewis pair (FLP)-related reactivity of the B-N linkage in compounds 3W,R was explored and led to distal N functionalization without involvement of the hydride ligands. It is shown in one example that the resulting bis(hydride) diazenido compounds may also be obtained through a sequence involving first FLP-type N-functionalization followed by oxidative addition of H2. Those oily compounds were found to have limited stability in solution or in their isolated states. Finally, treatment of 3W,Et with the Lewis base N,N-dimethylaminopyridine (DMAP) affords the simple but unknown bis(hydride)-dinitrogen species [W(H)2(depe)2(N2)] 11Et (depe=1,2-bis(diethylphosphino)ethane) which direct, selective formation from trans-[W(N2)2(depe)2] is not possible.

Synthesis and Characterization of Bulky 1,3-Diamidopropane Complexes of Group 2 Metals (Be-Sr).

Reaction of lithium 1,3-diamidopropane Li2(TripNCN) (TripNCN=[{(Trip)NCH2}2CH2]2-, Trip=2,4,6-triisopropylphenyl) with BeBr2(OEt2)2 gave the diamido beryllium complex, [(TripNCN)Be(OEt2)]. Deprotonation reactions between the bulkier 1,3-diaminopropane (TCHPNCN)H2 (TCHPNCN=[{(TCHP)NCH2}2CH2]2-, TCHP=2,4,6-tricyclohexylphenyl) and magnesium alkyls afforded the adduct complexes [(TCHPNCN)Mg(OEt2)] and [(TCHPNCN)Mg(THF)2], depending on the reaction conditions employed. Treating [(TCHPNCN)Mg(THF)2] with the N-heterocyclic carbene :C{(MeNCMe)2} (TMC) gave [(TCHPNCN)Mg(TMC)2] via substitution of the THF ligands. Reactions of (ArNCN)H2 (Ar=Trip or TCHP) with Mg{CH2(SiMe3)}2, in the absence of Lewis bases, yielded the N-bridged dimers [{(ArNCN)Mg}2]. Salt metathesis reactions between alkali metal salts M2(TCHPNCN) (M=Li or K) and CaI2 or SrI2 led to the THF adduct compounds [(TCHPNCN)Ca(THF)3] and [(TCHPNCN)Sr(THF)4], the differing number of THF ligands in which is a result of the different sizes of the metals involved. The described complexes hold potential as precursors to kinetically protected, low oxidation state group 2 metal species.

Stoichiometric and Catalytic Reduction of Carbon Dioxide by a Sterically Encumbered Amidinato Magnesium Hydride

AbstractA sterically encumbered dinuclear amidinato magnesium hydride 3 with bridging hydrido ligands was synthesized from the metalation of the corresponding amidine 1 with dibutylmagnesium and subsequent treatment with phenylsilane. This complex reacts stoichiometrically with 1 atm of carbon dioxide at room temperature in tetrahydrofuran (THF) to the corresponding bis(thf) adduct of the dinuclear formate complex 4‐2 thf with bridging formate anions. This complex is stable in THF at 60 °C for more than 16 hours but decomposes into the amidine 1 upon removal of ligated thf ligands. Complex 3 efficiently catalyzes the reduction of carbon dioxide with 9‐BBN, yielding bis(boryl)acetal (R2BO)2CH2, and with silanes H4‐nSiPhn (n=1, 2, and 3). The bis(silyl)acetal is quantitatively accessible for Ph3SiH (n=3) whereas during the reduction of CO2 with hydrogen‐richer silanes (n=1, 2) siloxanes form and methane evolves.

Synthesis, Characterization and Reactivity Studies of Cobalt(III) Porphyrin‐Iodosylarene Adduct and Cobalt(III) Porphyrin π‐Cation Radical Species

AbstractBiomimetic metalloporphyrin complexes have been employed in a number of catalytic oxidation reactions by utilizing terminal oxidants such as iodosylarenes (ArIO). Although high‐valent metal‐oxo species have been considered as the reactive intermediates, their precursors, metal‐iodosylarene adduct species, also exhibit intriguing oxidation capability under certain conditions. However, late transition metal porphyrin‐oxidant adduct species have not been explored in oxidation reactions yet. Herein, we report the synthesis, characterization and reactivity studies of cobalt(III) porphyrin‐ArIO adduct complexes. These adduct species exhibit moderate oxidation capability in electron transfer reactions. More interestingly, addition of Brønsted acid or Lewis acid facilitated the O−I bond cleavage, resulted in the formation of cobalt(III) porphyrin π‐cation radical species, which is much more reactive than the corresponding adduct species in electron transfer reactions. Kinetic studies and theoretical calculations demonstrate that the O−I bond cleavage is triggered in the presence of acid, affording the porphyrin ligand oxidation while the formation of high‐valent cobalt‐oxo species is prohibited due to the “oxo‐wall” for late transition metals. This study provides a novel model of a late transition metal‐iodosylarene adduct species as an active oxidant in oxidation reactions, while in the cases of iron and manganese complexes, high‐valent metal‐oxo species are generated.

Observation of Solvent-Dependence in the Mechanism of Neutral-Catalyzed Isomerization of para-Aminobenzoic Acid Protomers.

Proton-transfer reactions are commonplace during electrospray ionization (ESI) mass spectrometry experiments and are often responsible for imparting charge to analyte molecules. Multiple protonation-site isomers (protomers) can arise for polyfunctional molecules and these isomers can interconvert via solvent-mediated proton transfer reactions during various stages of the ESI process. Studying the populations and interconversion of protonation isomers provides key insight into the ESI process, ion-molecule interactions, and ion dissociation mechanisms. An archetype molecule to study protomer interconversion fundamentals in this context is para-aminobenzoic acid (pABA), where both the amino and carboxylic acid protomers are typically formed under ESI and the mechanisms for interconversion are still under refinement. Using ion-trap mass spectrometry reaction kinetics (2.5 mTorr, 300 K), this study examines gas-phase interconversion catalysis of pABA protomers by seven neutral species, which are commen solvents and additives used for ESI: water, formic acid, methanol, ethanol, propanol, ammonia, and acetonitrile. Three distinct reaction cases are reported: (i) formic acid, methanol, ethanol, propanol, and ammonia each catalyze the interconversion between the amino and carboxylic acid protomers via a n = 1 solvent-molecule vehicle mechanism; (ii) for water, however, a n = 6 adduct complex is detected and this suggests that the observed protomer interconversion occurs through a Grotthuss mechanism, in accord with literature reports; (iii) acetonitrile inhibits proton transfer by the formation of particularly stable n = 1 and 2 adduct complexes. The second-order rate constants for the protomer interconversion are observed to increase in the following order: H2O < HCO2H < MeOH < EtOH < PrOH < NH3. Potential energy schemes are reported for all neutral-catalyzed proton transfer reactions using the DSD-PBEP86-D3(BJ)/aug-cc-pVDZ level of theory. A central transition state, which connects the protonation site adducts, is shown to be the key rate-limiting step. The energy of this transition state is sensitive to the proton affinity of the neutral solvent, and this is supported by the correlation between the reaction rate and the solvent proton affinity.

AdductHunter: identifying protein-metal complex adducts in mass spectra

Mass spectrometry (MS) is an analytical technique for molecule identification that can be used for investigating protein-metal complex interactions. Once the MS data is collected, the mass spectra are usually interpreted manually to identify the adducts formed as a result of the interactions between proteins and metal-based species. However, with increasing resolution, dataset size, and species complexity, the time required to identify adducts and the error-prone nature of manual assignment have become limiting factors in MS analysis. AdductHunter is a open-source web-based analysis tool that automates the peak identification process using constraint integer optimization to find feasible combinations of protein and fragments, and dynamic time warping to calculate the dissimilarity between the theoretical isotope pattern of a species and its experimental isotope peak distribution. Empirical evaluation on a collection of 22 unique MS datasetsshows fast and accurate identification of protein-metal complex adducts in deconvoluted mass spectra.

Insight into the anti-proliferation activity and photoinduced NO release of four nitrosylruthenium isomeric complexes and their HSA complex adducts.

Four Ru(II)-centered isomeric complexes [RuCl(5cqn)(Val)(NO)] (1-4) were synthesized with 5cqn (5-chloro-8-hydroxyquinoline) and chiral Val (Val=L- or D-valine) as co-ligand, and their structures were confirmed using the X-ray diffraction method. The cytotoxicity and photodynamic activity of the isomeric complexes and their human serum albumin (HSA) complex adducts were evaluated. Both the isomeric complexes and their HSA complex adducts significantly affected HeLa cell proliferation, with an IC50 value in the range of 0.3-0.5μM. The photo-controlled release of nitric oxide (NO) in solution was confirmed using time-resolved Fourier transform infrared and electron paramagnetic resonance spectroscopy techniques. Furthermore, photoinduced NO release in living cells was observed using a selective fluorescent probe for NO. Moreover, the binding constants (Kb) of the complexes with HSA were calculated to be 0.17-1.98×104 M-1 and the average number of binding sites (n) was found to be close to 1, it can serve as a crucial carrier for delivering metal complexes. The crystal structure of the HSA complex adduct revealed that one [RuCl(H2O)(NO)(Val)]+ molecule binds to a pocket in domain I. This study provides insight into possible mechanism of metabolism and potential applications for nitrosylruthenium complexes.

Access to ligand-stabilized PH-containing phosphenium complexes.

While the chemistry of phosphenium compounds, including metal complexes thereof, is very well established, few derivatives having a P-H bond have been described, yet. This work describes rational access to donor-stabilised phosphenium metal complexes possessing a P-H bond using protonation reactions of stable phosphinidene complex adducts. While most Brønsted-Lowry acids yield formal 1,1-addition products at the phosphorus centre under the loss of the donor, super-strong acids having weakly coordinating anions enable access to donor-stabilised P-H phosphenium complex salts. The latter possess N-methylimidazole as a donor (to phosphorus) and the N-P interaction has been studied theoretically.

Low-Coordinate Magnesium Sulfide and Selenide Complexes.

The reactions of [{(iPrDipNacNac)Mg}2] 1 (iPrDipnacnac = HC(iPrCNDip)2) with Ph3P═O at 100 °C afforded the phosphinate complex [(iPrDipNacNac)Mg(OPPh3)(OPPh2)] 3. Reactions of 1 with Ph3P═E (E = S, Se) proceeded rapidly at room temperature to low-coordinate chalcogenide complexes [{(iPrDipNacNac)Mg}2(μ-S)] 4 and [{(iPrDipNacNac)Mg}2(μ-Se)] 5, respectively. Similarly, reactions of RNHC═S ((MeCNR)2C═S with R = Me, Et, or iPr) with 1 afforded NHC adducts of magnesium sulfide complexes, [{(iPrDipNacNac)Mg(RNHC)}(μ-S){Mg(iPrDipNacNac)}] 6, that could alternatively be obtained by adding the appropriate RNHC to sulfide complex 4. Complex 4 reacted with 1-adamantylazide (AdN3) to give [{(iPrDipNacNac)Mg}2(μ-SN3Ad)] 7 and can form various simple donor adducts in solution, of which [(iPrDipNacNac)Mg(OAd)}2(μ-S)] 8a (OAd = 2-adamantanone) was structurally characterized. The nature of the ionic Mg-E-Mg unit is described by solution and solid-state studies of the complexes and by DFT computational investigations.

Synthesis, cytotoxicity, and biomacromolecule binding: Three isomers of nitrosylruthenium complexes with bidentate bioactive molecules as co-ligands

Three isomeric nitrosylruthenium complexes [RuNO(Qn)(PZA)Cl] (P1, P2, and P3) with bioactive small molecules 8-hydroxyquinoline (Qn) and pyrazinamide (PZA) as co-ligands were synthesized, and their crystal structures were determined using X-ray diffraction technique. The cellular toxicity of the isomeric complexes was compared to understand the effects of the geometries on the biological activity of the complexes. Both the complexes and the human serum albumin (HSA) complex adducts affected the extent of proliferation of HeLa cells (IC50: 0.77–1.45 μM). P2 showed prominent activity-induced cell apoptosis and arrested cell cycles at the G1 phase. The binding constants (Kb) of the complex with calf thymus DNA (CT-DNA) and HSA were quantitatively evaluated using fluorescence spectroscopy in the range of 0.17–1.56 × 104 M−1 and 0.88–3.21 × 105 M−1, respectively. The average binding site (n) number was close to 1. Moreover, the structure of HSA and the P2 complex adduct solved at the resolution of 2.48 Å revealed that one PZA-coordinated nitrosylruthenium complex bound at the subdomain I of HSA via a noncoordinative bond. HSA could serve as a potential nano-delivery system. This study provides a framework for the rational design of metal-based drugs.

Multicomponent Reactions Applied to Total Synthesis of Biologically Active Molecules: A Short Review.

Multicomponent reactions (MCRs) are processes in which three or more starting materials are combined in the same reaction vessel, forming an adduct that contains all or most of the atoms of the starting materials. MCRs are one-pot processes that provide attractive advantages for the total synthesis of target molecules. These reactions allow rapid access to structurally complex adducts from particularly simple starting materials. Moreover, MCRs are generally intrinsically associated with principles of green syntheses, such as atom economy, minimization of isolation, and purification of synthetic intermediates, leading to large solvent economies and avoiding the production of large amounts of reaction waste. Thus, synthetic routes employing multicomponent reactions are generally more convergent, economical and often allow higher overall yields. In total synthesis, the use of MCRs has been mainly applied in the preparation of key advanced intermediates. Progress in the use of MCRs in total synthesis has been described over the last decades, including not only classical MCRs reactions (e.g. isocyanide-based transformations), but also non-traditional multicomponent reactions. Furthermore, reports concerning stereoselective multicomponent transformations are still scarce and present further development opportunities. This review aims to provide a general overview of the application of MCRs as key steps in the rapid preparation of structurally complex derivatives and fine chemicals. In special, some selected examples have been successfully applied for medicinal purposes. Finally, in some representative cases, either key intermediates formed during the reaction vessel or corresponding transition states have been disclosed in order to provide insights into the reaction mechanisms.

A novel Cu(II)-based DNA-intercalating agent: Structural and biological insights using biophysical and in silico techniques

A new mixed-ligand Cu(II) complex formulated as [Cu(dipic)(amp)(H2O)].H2O (dipic: pyridine-2,6-dicarboxylic acid, amp: 2-amino-4-methylpyridine), was synthesized and structurally characterized by FTIR spectroscopy, CHN analysis, and the single-crystal X-ray crystallographic method. The complex crystallizes in an orthorhombic space group Pna21, and the coordination environment around the metal center was found to be a pentacoordinate CuN2O2OW distorted square-pyramidal geometry. In order to systematically explore a detailed in vitro and in silico study of the DNA binding of the title complex, various biophysical (UV–Vis absorption spectroscopy, fluorescence, competitive binding with ethidium bromide) and theoretical (DFT, molecular docking simulation, and QM/MM) methods were applied which revealed that the complex could intercalate with the insertion of the amp ligand between the DNA base pairs. The experimental thermodynamic parameters of the interaction revealed the spontaneity of the process and the domination of the hydrophobic interactions in the association and stabilization of the DNA-Cu(II) complex adduct, which was in line with the docking and QM/MM data. In vitro cytotoxic potential of the complex against the human breast adenocarcinoma (MCF-7) cells was examined using MTT assay, which indicated that cancerous cells showed inhibition in presence of the complex.

Oxo-Stabilised Phosphonium Ylides as Hydrogen Bond Acceptors

Oxo-stabilised phosphonium ylides are found to form crystalline hydrogen-bonded adducts with aromatic carboxylic acids, as confirmed by X-ray diffraction. There is also strong hydrogen bonding in solution as indicated by 13C NMR spectroscopy and this confirmed adduct formation with acetic acid, benzamide, thiobenzamide, benzyl alcohol, benzenesulfinic acid and diphenylphosphinic acid. The X-ray structure of the benzamide adduct was also determined, showing a hydrogen-bonded dimeric structure. A bis(stabilised ylide) was also prepared and is found to form a complex hydrogen-bonded adduct with benzoic acid, ethanol and water.

A novel access to phosphanylidene-phosphorane complexes via P-donor substitution and a detailed bonding analysis.

Phospha-Wittig reagents such as phosphanylidene-phosphoranes and their transition metal complexes are of great interest as sources of P1 building blocks but the access is still limited. Herein, we describe a new access to phosphanylidene-phosphorane complexes starting from the N-methylimidazole-to-phosphinidene complex adduct. The complexes were studied electrochemically and theoretically, also with respect to their 31P NMR data, and the P-P bonds were evaluated by various DFT-derived descriptors.

Anionic N-heterocyclic carbenes featuring weakly coordinating perfluoroalkylphosphorane moieties.

The anionic 1-methyl-3-(tris(pentafluoroethyl)difluorophosphorane)imidazoline-2-ylidenate 3 and the 1,3-bis(tris(pentafluoroethyl)difluorophosphorane)imidazoline-2-ylidenate dianion 4 were obtained in high yield by deprotonation of {(C2F5)3PF2}-methylimidazole 1 and the {(C2F5)3PF2}2-imidazolate anion 2. Carbenes 3 and 4 are first examples for a novel class of NHCs carrying weakly coordinating anions (WCA-NHCs). First reactions of these new ligands with elemental selenium and chloro(phosphine)gold(I) complexes to result in an anionic selenium adduct (5) and WCA-NHC gold complexes (6 and 7) have been undertaken. The structural and spectroscopic properties of these NHC derivatives in conjunction with data from quantum chemical calculations provide an insight into the electronic and steric properties of the WCA-NHCs 3 and 4. Especially the combination of properties such as weakly coordinating periphery combined with the coordinative carbene center, negative charge, large buried volume (%Vbur), and strong σ-donor as well as efficient π-acceptor ability render NHCs 3 and 4 unique and promising new ligands.

Metal complexes of ‘Heena’ (2-hydroxy-1,4-naphthoquinone): Synthesis, Characterization and anticancer activity

The Mn(II), Co(II), Ni(II), Cu(II) and Zn(II) complexes of Henna; 2-hydroxy-1,4-naphthoquinone (Lw) are synthesized at 0 °C (Mn2+; 1, Co2+; 2, Ni2+; 3, Cu2+; 4 and Zn2+; 5), 26 °C (Mn2+; 1A, Co2+; 2A, Ni2+; 3A, Cu2+; 4A and Zn2+; 5A) and characterized. The compositions of all complexes are of the type [M(Lw)2(H2O)2]. The geometry of the complexes synthesized at 26 °C is trans, whereas cis for complex 4 at 0 °C. The pyridine adduct (4Apy) of copper complexes 4A and methanol (4MeOH) adduct of complex 4 is characterized by single crystal X-ray diffraction studies. The molecular interactions are revealed from the X-ray structures of 2A, 5A, 4Apy, and 4MeOH. Anticancer activity of all complexes was evaluated against two cancer cell lines, MCF-7 (breast cancer cell line) and A-549 (lung cancer cell line). The complexes synthesized at 0 °C show enhanced activity against the A549 cell line. Cell cycle analysis, effect on mitochondrial potential, estimation of Reactive Oxygen Species (ROS), effect on peripheral blood mononuclear cells (PBMCs), Tunnel assay, etc., experiments were performed on complex 1A.

Gallium Methylene in the Pocket

Adduct complexes Ga6(μ-CH2)9(DMAP)3(THF) and Ga8(μ-CH2)12(PEt3)x (x = 4 and 6) could be obtained upon crystallization of Ga8(CH2)12 from THF/DMAP (hard Lewis bases) and PEt3 (soft Lewis base), respectively. Mixed methyl/methylene {Ga4} species with either bridging aryloxy, thiophenolato, or arylamido ligands were accessible via the treatment of Ga8(CH2)12 with phenols (HOC6H2Me3-2,4,6 and HOC6H3Me2-2,6), thiophenol HSC6H2Me3-2,4,6, and anilines (H2NC6H2Me3-2,4,6 and H2NC6H3Me2-2,6). Such tetrametallic complexes Ga4(μ2-CH2)2(CH3)4(μ2-XAr)4 (X = O, S, NH) are isostructural, displaying an adamantane-like core structure. The sterically more demanding phenol HOC6H3tBu2-2,6 afforded the {Ga5} cluster Ga5(μ2-CH2)6(OC6H3tBu2-2,6)3(THF)2 with the gallium centers exclusively bridged by methylene groups. Treatment of Ga8(CH2)12 with other protic substrates HOR/H2NR′, including HOCH2tBu, HOSi(OtBu)3, H2NC6H3iPr2-2,6, and H2NSiPh3 point to a pronounced stereoelectronic dependency and intricacy of such transformations but provided helpful information about potential side products such as [(CH3)2Ga(μ-X)]2 (X = OR, HNR′) and reaction intermediates. Efficient methylene → imido transformations using Ga8(CH2)12/aniline mixtures could not be implemented.

Multi‐Spectroscopic and Theoretical Analyses of Human Serum Albumin Binding to a Water‐Soluble Zinc(II) Complex including β‐Amino Alcohol

AbstractIn this study, we examined the interaction process of human serum albumin (HSA) with a water‐soluble zinc(II) complex of dichloro {2‐[N‐(2‐hydroxyethylammonioethyl) imino methyl] phenol} at pH=7.4 and in vitro utilizing molecular docking modeling and spectral techniques. In the multi‐temperature fluorescence test, the consecutive and gradual addition of the zinc(II) complex to the HSA‐containing cell resulted in fluorescence quenching, and it showed that the zinc(II) complex‐protein interaction is associated with a static quenching mechanism; also, the number of binding sites (n) and the binding constant (Kb) were computed by this test. The evaluation of thermodynamic data showed spontaneous progression, and the involvement of hydrogen bonding/van der Waals forces in protein‐zinc(II)complex formation. The site markers competition studies using two drugs, warfarin and ibuprofen, indicated that zinc(II) complex binds to the protein via site I/sub‐domain IIA. The albumin‐zinc(II) complex interaction and the structural alterations in the serum albumin were proved by electronic absorption technique and circular dichroism spectroscopy. Job′s curve exhibited a stoichiometric ratio of 1 : 1 in the HSA‐zinc(II) complex adduct. The accuracy of the results obtained from experimental findings on the interaction between HSA and zinc(II) complex was checked by molecular docking simulation, which illustrated a good agreement between experimental and theoretical data.