Belkhiri Lotfi

University Mentouri of Constantine, Algeria · Department of Chemistry

Inhibition of human mitochondrial peptide deformylase (HsPDF) plays a major role in reducing growth, proliferation, and cellular cancer survival. In this work, a series of 32 actinonin derivatives for HsPDF (PDB: 3G5K) inhibitor's anticancer activity was computationally analyzed for the first time, using an in silico study considering 2D-QSAR model...

The magnetic properties of trinuclear Schiff base complexes M2AnLi (MII = Zn, Cu; AnIV = Th, U; Li = Schiff base; i = 1-4, 6, 7, 9), exhibiting the [M(μ-O)2]2U core structure with adjacent M1···U and M2···U and next-adjacent M1···M2 interactions, featuring 3d-5f-3d subsystems, have been investigated theoretically using relativistic ZORA/B3LYP compu...

The two new azine Schiff bases AZ1 and AZ2 called (1E,2E)-1,2-bis(2,4-dimethylbenzylidene) hydrazine and (1E,2E)-1,2-bis(3-methoxylbenzylidene)hydrazine, respectively were prepared through a condensation of the appropriate substituted aldehyde and the hydrazine hydrate. The two azine structures were investigated by FT-IR, NMR techniques and determi...

Host–guest binding selectivity of the perethylated pillar[5]arene (EtP5A) macrocycles with aliphatic modified hydrocarbons, i.e., octane, 1,7-octadiene, and 1,7-octadiyne as guests, has been investigated computationally employing molecular docking simulations. Density functional theory (DFT) investigations were also performed on these host–guest co...

The observed regioselectivity in [3 + 2] cycloaddition reactions (32CA) between ethyl vinyl ether (2) and substituted α-alkoxynitrones (1a, 1b) was studied theoretically using the conceptual density functional theory (CDFT) method at B3LYP/6–31 + + G(d, p) computational level. The regioselectivity and stereoselectivity of this 32CA reaction are rat...

Host−guest binding selectivity of the perethylated pillar[5]arene (EtP5A) macrocycles with aliphatic modified hydrocarbons, i.e ., octane, 1,7-octadiene, and 1,7-octadiyne as guests, has been investigated computationally employing molecular docking simulations. Density Functional Theory (DFT) investigations were also performed on these host-guest c...

Relativistic zero order regular approximation (ZORA) density functional theory computations, coupled with the conductor-like screening model for solvation effects, are used to investigate the redox properties of a series of biscyclopentadienyl pentavalent uranium(V) complexes Cp2U(═N-Ar)X (Ar = 2,6-Me2-C6H3; X = OTf, C6F5, SPh, C═CPh, NPh2, Ph, Me,...

The magnetic exchange coupling between two diuranium(V) ions exhibiting the 5f1-5f1 configuration in diimide-bridged complexes [Cp3UV]2(μ-L) (L = stilbene-, naphthalene-diimide) has been investigated theoretically using relativistic ZORA/DFT calculations. Using two different hybrid PBE0 and B3LYP functionals, combined with the broken symmetry (BS)...

Twelve isatin Schiff bases (1a-7a, 1b-5b) were prepared by reacting isatin and 5-bromoisatin with different anilines using green chemistry (microwave (MW) and ultrasound (US) assisted synthesis). The antibacterial activity of each compound was evaluated against nine standard and clinical bacterial strains using the Agar-well diffusion method. The l...

The uranyl(V) complexes [UO2(dbm)2K(18C6)]2 (dbm = dibenzoylmethanate) and [UO2(L)]3(L = 2-(4-tolyl)-1,3-bis(quinolyl)malondiiminate), exhibiting diamond-shaped U2O2 and triangular-shaped U3O3 cores respectively with 5f1-5f1 and 5f1-5f1-5f1 configurations, have been investigated using relativistic density functional theory (DFT). The bond order and...

In order to explore the role of glycerol in the Skraup reaction, in producing complex structure quinolines, synthesis of some quinoline-5-carboxylic acid glycerol esters from the commercially available anilines (3-aminobenzoic acid derivatives) has been carried out using a slightly modified Skraup reaction. It has been found that the reaction of an...

In order to explore the role of glycerol in the Skraup reaction, in producing complex structure quinolines, synthesis of some quinoline-5-carboxylic acid glycerol esters from the commercially available anilines (3-aminobenzoic acid derivatives) has been carried out using a slightly modified Skraup reaction. It has been found that the reaction of an...

Over the past 25 years, magnetic actinide complexes have been the object of considerable attention, not only at the experimental level, but also at the theoretical one. Such systems are of great interest, owing to the well-known larger spin–orbit coupling for actinide ions, and could exhibit slow relaxation of the magnetization, arising from a larg...

Quantitative structure activity relationship (QSAR) analysis was applied to a series of amino-pyrimidine derivatives as PknB inhibitors using a combination of various physicochemical and quantum descriptors. A multiple linear regression (MLR) procedure was used to model the relationships between molecular descriptors and the chemotherapeutic activi...

A new dihydroxo-bridged binuclear chromium(III) complex [Cr(m-OH)(Py)2(N3)2]2�Py has been synthesized and characterized by elemental analyses, infrared spectroscopy, single crystal X-ray diffraction and magnetic measurements. This metal complex crystallizes in the monoclinic space group P21/c with two binuclear formula units in the crystal cell dim...

The nature of the chemical metal–metal bond in M2(CO)10 (M = Mn, Re, Tc) dinuclear decacarbonyls complexes was investigated for the first time using the natural orbital chemical valence (NOCV) approach combined with the extended transition state (ETS) for energy decomposition analysis (EDA). The optimized geometries carried out at different levels...

The chemistry of cyanide complexes of the f-elements has witnessed significant recent advances, showing in particular the remarkable ability of the cyanide ligand to stabilize uranium compounds in their +3 to +6 oxidation states and its capacity to adopt two distinct ligation modes, namely cyanide M−CN or isocyanide M−NC, towards trivalent f-ions....

In this work, the geometrical and electronic properties of 1,2,5-Thiadiazole derivatives, are investigated at Hartree-Fock (HF), Moller-Plesset (MP2) and Density Functional Theory (DFT) levels, using several basis sets. The calculated values are in good agreement with the experimental data. Natural bond orbital (NBO) charges, bond lengths, dipole m...

Electronic structures and magnetic properties of the binuclear bis(μ-oxo) U(IV)/U(IV) K2[{(((nP,Me)ArO)3tacn)U(IV)}2(μ-O)2] and U(V)/U(V) [{(((nP,Me)ArO)3tacn)U(V)}2(μ-O)2] (tacn = triazacyclononane, nP = neopentyl) complexes, exhibiting [U(μ-O)2U] diamond-core structural motifs, have been investigated computationally using scalar relativistic Dens...

Demethylation of compound 2,7-dimethoxyquinoline-3-carbaldehyde 1, is carried out using BBr3. However, all attempts led, either to the starting material or to the regioselective demethylation at position 2 affording the product 4a. The nature (donor or acceptor) and the position of the R (CHO or CN) group is likely to play a role in the preventing...

QSAR studies have been performed on eighteen molecules of phenothiazines. The compounds used are among the most Multi-Drug Resistance (MDR) modulators. A multiple linear regression (MLR) procedure was used to design the relationships between molecular descriptor and cyto-toxicity of the phenothiazine derivatives. The predictivity of the model was e...

Treatment of the metallacycle [UN*2(N,C)] [N* = N(SiMe3)2; N,C = CH2SiMe2N(SiMe3)] with [HNEt3][BPh4], [HNEt3]Cl, and [pyH][OTf] (OTf = OSO2CF3) gave the cationic compound [UN*3][BPh4] (1) and the neutral complexes [UN*3X] [X = Cl (3), OTf (4)], respectively. The dinuclear complex [{UN*(μ-N,C)(μ-OTf)}2] (5) and its tetrahydrofuran (THF) adduct [{UN...

doi: 10.1021/ic500939t

Polyazines emerge as highly selective ligands toward actinide versus lanthanide separation. Electronic structures of several mono- and polyazine f-complexes of general formula MX3L (M(+3) = Ce, Nd, Eu, U, Am, and Cm; X = RCp(-) or NO3(-); L = N-donor ligand) related to Ln(III)/An(III) differentiation have been investigated using scalar relativistic...

The electronic structure and bonding of representative f-element complexes are reviewed, with a special focus on complexes with no transition-metal analogs. The review includes different series of LnIII and AnIII homologous complexes; cyclopentadienyl complexes; sandwich, half-sandwich, and chelate complexes; multiple metal-to-ligand bonding; metal...

Molecular geometry, vibrational frequencies, energy gaps, net charges, dipole moments and heats of indole formation at the ground state have been calculated by using the Molecular Mechanics, PM3, ab initio/HF and DFT/B3LYP methods. The optimized geometrical parameters are in good agreement with experimental values. Comparison of the obtained fundam...

Magnetic exchange couplings in bis(ketimide) binuclear UIV/UIV complexes [Cp′2UCl]2(μ-ketimide) diuranium(IV) and [(C5H5)2(Cl)An]2(μ-ketimide) (Cp′ = C5Me4Et; ketimide = N=CMe-(C6H4)-MeC=N) have been investigated computationally using relativistic density functional theory (DFT) combined with the broken symmetry (BS) approach. Using the B3LYP hybri...

Magnetic exchange coupling between uranium U(V) ions, in the case of the two para- and meta-imido diuranium complexes, respectively [(C5H5)3U]2(μ-1,4-N2C6H4) and [(C5H5)3U]2(μ-1,3-N2C6H4) exhibiting the 5f1-5f1 configuration, have been investigated using relativistic DFT calculations, combined with the broken symmetry (BS) approach. Using the B3LYP...

Electron affinities (EA) of a series of biscyclopentadienyl uranium complexes Cp∗2UX2 (X2=(BH4)2, Me2, (NEt2)Cl and (OEt)2) related to the U(III)/U(IV) redox system were calculated using Density Functional Theory (DFT) in the framework of the relativistic Zero Order Regular Approximation (ZORA) coupled with the Conductor-like Screening Model (COSMO...

Electron affinities (EAs) of a series of biscyclopentadienyl and phospholyl uranium(IV) complexes L2U(BH4)2 [L2=Cp2, (tmp)2, (tBuCp)2, (Cp*)(tmp) and Cp*2] related to the U(III)/U(IV) redox system were calculated using relativistic Density Functional Theory (DFT) based methods coupled with the Conductor-like Screening Model for Real Solvents (COSMO...

The structures of the homoleptic lanthanide and actinide tris(dithiolene) complexes [M(dddt)(3)](q-) (q = 3, M = Nd(3+) and q = 3 or 2, M = U(3+/4+)) have been investigated using relativistic Density Functional Theory (DFT) computations including spin-orbit corrections coupled with the COnductor-like Screening Model (COSMO) for a realistic solvatio...

Relativistic Density Functional Theory (DFT) based methods coupled with the Conductor-like Screening Model (COSMO) for a realistic solvation approach are used to investigate the electron affinity (EA) of a series of triscyclopentadienyl uranium complexes Cp(3)UX (X = Cl, BH(4), SPh, S(i)Pr and O(i)Pr) related to the U(iv)/U(iii) redox system. E(1/2...

Treatment of [M(BH4)3(THF)3] with NEt3HBPh4 in THF afforded the cationic complexes [M(BH4)2(THF)5][BPh4] [M = U (1), Nd (2), Ce (3)] which were transformed into [M(BH4)2(18-crown-6)][BPh4] [M = U (4), Nd (5), Ce (6)] in the presence of 18-crown-6; [U(BH4)2(18-thiacrown-6)][BPh4] (7) was obtained from 1 and 18-thiacrown-6 in tetrahydro-thiophene. Co...

Treatment of [U(Cp*)2Cl2] with KSBT in THF gave [U(Cp*)2(SBT)2], which exhibits the usual bent sandwich configuration in the solid state with the two SBT ligands adopting the bidentate ligation mode. The monocyclopentadienyl compound [U(Cp*)(SBT)3] was synthesized by reaction of [U(Cp*)(BH4)3] with KSBT in THF, and its reduction with potassium amal...

The geometry and electronic structure of several tris and tetrakis-cyclopentadienyl thorium and uranium complexes have been investigated using Density Functional theory (DFT) calculations in the framework of the relativistic zeroth-order regular approximation (ZORA) implemented in the ADF (Amsterdam density functional) program. In all cases, the im...

Elucidation of the crystal structure of the dianionic complex [Na(18-crown-6)(thf)2]2[U(COT)(dddt)2] (COT = η8-C8H8, dddt = 5,6-dihydro-1,4-dithiin-2,3-dithiolate), complementing that of [Na(18-crown-6)(thf)][U(COT)(dddt)2], allowed the first structural comparison of analogous uranium(IV) and -(V) compounds with anionic sulfur ligands. The distinct...

The electronic structure of mono and bis(imide) cyclopentadienyl thorium and uranium complexes have been investigated using density functional theory (DFT) calculations in the framework of the relativistic zero order regular approximation (ZORA) implemented in the ADF (Amsterdam density functional) program. In the case of N-phenyl imido ligands, th...

Treatment of [U(Cp*)2Cl2] with Na2dddt in thf afforded the “ate” complex [U(Cp*)2Cl(dddt)Na(thf)2] (1), and the salt-free compound [U(Cp*)2(dddt)] (2) could be extracted from 1 with toluene (Cp* = η-C5Me5; dddt = 5,6-dihydro-1,4-dithiin-2,3-dithiolate). Reduction of 2 with Na(Hg) or addition of Na2dddt to [U(Cp*)2Cl2Na(thf)x] in the presence of 18-...