Interaction between escitalopram and ibuprofen or paracetamol: DFT and molecular docking on the drug-drug interactions.

A large number of drugs are introduced each year to treat different diseases. Most of the time, patients suffer from more than one health problem which makes it necessary to take multiple drugs. When drugs are combined, the problem of drug-drug interaction becomes relevant. In this work, we studied the drug-drug interaction between escitalopram and ibuprofen or paracetamol using density functional theory and quantum theory of atoms in molecules. The results suggest that following the interactions, the activity of drugs changes according to site of interaction. Most reactive and most stable interactions would be preferable for the purpose of use. The in silico drug-likeness studies show that escitalopram and paracetamol couple is more bioavailable than escitalopram and ibuprofen couple. Moreover, in order to gain additional insights into the mentioned drugs' interactions, the drugs were docked separately and jointly against the potential targets for antidepressants and NSAIDs, namely 6HIS and 2PXX. The molecular docking results showed a potential improvement of the effectiveness of the drugs after combining by forming hydrogen bonds, hydrophobic contacts and π…π stacking.Communicated by Ramaswamy H. Sarma.

Intermolecular interactions of proton transfer compounds: synthesis, crystal structure and Hirshfeld surface analysis.

Three new proton transfer compounds, [2-ammonio-5-methylcarboxybenzene perchlorate (1), (C8H10NO2(+)·ClO4(-)), 4-(ammoniomethyl)carboxybenzene nitrate (2), (C8H10NO2(+)·NO3(-)), and 4-(ammoniomethyl)carboxybenzene perchlorate (3), (C8H10NO2(+)·ClO4(-))], have been synthesized, their IR modes of vibrations have been assigned and their crystal structures studied by means of single-crystal X-ray diffraction. Their asymmetric units consist of one cation and one anion for both compounds (1) and (2). However, the crystal structure of compound (3) is based on a pair of cations and a pair of anions in its asymmetric unit. The three-dimensional Hirshfeld surface analysis and the two-dimensional fingerprint maps revealed that the three structures are dominated by H...O/O...H and H...H contacts. The strongest hydrogen-bonding interactions are associated with O-H...O and N-H...O constituting the highest fraction of approximately 50%, followed by those of the H...H type contributing 20%. Other close contacts are also present, including weak C...H/H...C contacts (with about 10%).

Di-aqua-bis-(ethyl-enedi-amine-κ(2) N,N')copper(II) bis-(sulfamerazinate).

The asymmetric unit of the title compound, [Cu(C2H8N2)2(H2O)2](C11H11N4O2S)2, contains one sulfamerazinate anion in a general position and one half-cation that is located on a center of inversion. The Cu(II) cation shows a strong Jahn-Teller distortion. It is coordinated by four N atoms of two ethyl-enedi-amine ligands in the basal plane and two O atoms at much longer distances in the axial positions in a bipyramidal coordination. In the crystal, the building blocks are connected by N-H⋯N, O-H⋯N, N-H⋯O and O-H⋯O hydrogen bonding into a two-dimensional network parallel to (001).

Anilinium hydrogen sulfate.

The asymmetric unit of the title compound, C(6)H(8)N(+)·HSO(4) (-), contains two cations and two anions which are linked to each other through N-H⋯O hydrogen bonds, formed by all H atoms covalently bonded to the N atoms. In addition, strong O-H⋯O anion-anion hydrogen-bond inter-actions are also observed.

(4S)-4-Benzyl-N-{[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]sulfon-yl}-2-oxo-1,3-oxazolidine-3-carboxamide.

The title compound, C(21)H(21)N(3)O(7)S, contains an oxazolidinone ring and a sulfonamide group, both characteristic for biologically and pharrmaceutically active compounds. Both stereogenic centres reveal an S absolute configuration. The two oxazolidinone rings are in an envelope conformation with the methyl-ene carbon flap atoms deviating by 0.428 (1) and 0.364 (2) Šfrom the best least-square planes formed by the four other ring atoms. An intra-molecular N-H⋯O hydrogen bond contributes to the folded conformation of the mol-ecule. In the crystal, weak inter-molecular C-H⋯O inter-actions connect the mol-ecules into helices along the the twofold screw axes.

Cytosinium-hydrogen maleate-cytosine (1/1/1).

The title organic salt, C(4)H(6)N(3)O(+)·C(4)H(3)O(4) (-)·C(4)H(5)N(3)O, was synthesized from cytosine base and maleic acid. An intra-molecular O-H⋯O hydrogen bond occurs in the hydrogen maleate anion. The crystal packing is stabilized by inter-molecular N-H⋯O, N-H⋯N and C-H⋯O hydrogen bonds, giving rise to a nearly planar two-dimensional network parallel to (101).

Creatinium perchlorate.

The title compound, C(4)H(8)N(3)O(+)·ClO(4) (-), is built up from creatininium cations and perchlorate anions. Crystal cohesion and perchlorate stability are ensured by N-H⋯O hydrogen bonds that together with weak C-H⋯O inter-actions build up a three-dimensional network.

Hydrogen bonding in 2-carboxy-anilinium dihydrogen phosphite at 100†K.

The title compound, C(7)H(8)NO(2) (+)·H(2)PO(3) (-), is formed from alternating layers of organic cations and inorganic anions stacked along the a-axis direction. They are associated via O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonding, giving rise to two different R(2) (2)(8) graph-set motifs and generating a three-dimensional network.

Ammonium tris-(tetra-ethyl-ammonium) hexa-cosa-oxidoocta-molybdate.

The structure of the title compound, NH(4)(C(8)H(20)N)(3)[Mo(8)O(26)], is built up by discrete cations and anions, with two formula units in the asymmetric unit. The ß-octa-molybdate anions are linked to the ammonium cations via N-H⋯O hydrogen bonding involving terminal oxide groups and to the tetra-ethyl-ammonium cations via weak C-H⋯O inter-actions.