Molecular docking, synthesis, anticancer activity, and metabolomics study of boronic acid ester-containing fingolimod derivatives.

In recent years, drugs that contain boronic acid groups, such as ixazomib (Ninlaro™) and bortezomib (Velcade™), have been used in the treatment of bone marrow cancer. The activity of compounds has been found to increase with the addition of boron atoms to the structure. In addition to these compounds, studies have found that fingolimod (FTY720) is more effective against breast cancer than cisplatin.

Synthesis and Functional Investigations of Computer Designed Novel Cladribine-Like Compounds for the Treatment of Multiple Sclerosis.

Cladribine (2-CdA) is used as an anti-cancer drug but is currently studied as a potential treatment for use in relapsing-remitting multiple sclerosis (MS). In this study, we computer designed, synthesized, and characterized two novel derivatives of 2-CdA, K1-5d and K2-4c, and investigated their underlying mechanism of beneficial effect using the CCRF-CEM and RAJI cell lines. For this purpose, we first determined their effect on MS and DNA damage and repair-related gene expression profiles using custom arrays along with 2-CdA treatment at non-toxic doses.

Computer design, synthesis, and bioactivity analyses of drugs like fingolimod used in the treatment of multiple sclerosis.

Multiple sclerosis (MS) is a very common disease of vital importance. In the MS treatment, some drugs such as fingolimod which help to protect nerves from damage are used. The main goal of the drug therapy in MS is to take control of the inflammation which leads to the destruction of myelin and axons in nerve cell and thus prevent and stop the progression of the disease.

Synthesis and pharmacological evaluation of some novel thebaine derivatives: N-(tetrazol-1H-5-yl)-6,14-endoethenotetrahydrothebaine incorporating the 1,3,4-oxadiazole or the 1,3,4-thiadiazole moiety.

In this study, we synthesized some novel N-(tetrazol-1H-5-yl)-6,14-endoethenotetrahydrothebaine 7α-substituted 1,3,4-oxadiazole and 1,3,4-thiadiazole derivatives as potential analgesic agents. The structures of the compounds were established on the basis of their IR, ¹H NMR, ¹³C NMR, 2D NMR, and high-resolution mass spectral data. The analgesic activity was evaluated by a rat-hot plate test model and a rat tail-flick model.

Fast method for synthesis of alkyl and aryl-N-methylnitrones.

A simple, fast, efficient and eco-friendly procedure was developed for the synthesis of alkyl and aryl-N-methylnitrones. The corresponding nitrones of aromatic aldehydes, aliphatic aldehydes and alicyclic carbonyl compounds were prepared from N-methylhydroxylamine hydrochloride and Na2CO3-Na2SO4 by simply grinding at room temperature without using solvent.

4-[2-(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-yl-idene)hydrazin-1-yl]benzo-nitrile.

In the title compound, C(13)H(11)N(3)O(4), the dioxane ring adopts an envelope conformation with the C atom bonded to the dimethyl group in the flap position [deviation = 0.613 (1) Å]. The nitrile group and the attached benzene ring are roughly coplanar [maximum deviation = 0.

7α-Methoxy-carbonyl-6,7,8,14-tetra-hydro-6,14-endo-ethenothebaine.

In the mol-ecule of the title compound, C(23)H(27)NO(5), the furan ring adopts an envelope conformation. Intra-molecular C-H⋯O inter-actions result in the formation of S(5) and S(6) motifs. In the crystal structure, weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules through C(6) and C(8) chains along the [100] and [010] directions, generating a two-dimensional network.

2-Methyl-3-(5-methyl-2-thien-yl)-5-phenyl-perhydro-pyrrolo[3,4-d]isoxazole-4,6-dione.

In the mol-ecule of the title compound, C(17)H(16)N(2)O(3)S, the phenyl ring is oriented with respect to the thio-phene and succinimide rings at dihedral angles of 88.08 (3) and 57.81 (3)°, respectively; the dihedral angle between the thio-phene and succinimide rings is 35.

Dimethyl cis-2-methyl-3-p-tolyl-isoxazolidine-4,5-dicarboxyl-ate.

In the mol-ecule of the title compound, C(15)H(19)NO(5), the isoxazole ring adopts an envelope conformation. In the crystal structure, weak inter-molecular C-H⋯O and C-H⋯N hydrogen bonds link the mol-ecules, in which they may be effective in the stabilization of the structure.

1-Meth-oxy-3-o-tolyl-bicyclo-[2.2.2]oct-5-ene-2,2-dicarbonitrile.

In the title compound, C(18)H(18)N(2)O, the cyclo-hexene and cyclo-hexane rings of the bicyclo-[2.2.2]oct-5-ene unit adopt distorted boat conformations.

Dimethyl trans-3-(4-bromo-phen-yl)-2-methyl-isoxazolidine-4,5-dicarboxyl-ate.

In the title compound, C(14)H(16)BrNO(5), the isoxazolidine ring adopts an envelope conformation, with the N atom at the flap. In the crystal, inter-molecular C-H⋯N and C-H⋯O hydrogen bonds generate R(3) (3)(18) ring motifs which are fused into a ribbon-like structure extending along the b axis.

N-Cyano-7α-methoxy-carbonyl-6,14-endo-ethenotetra-hydro-northebaine.

methyl 17-cyano-3,6-dimeth-oxy-4,5α-ep-oxy-6,14-endo-ethenomorphinan-7-carboxyl-ate), C(23)H(24)N(2)O(5), the dihydro-furan ring adopts a twist conformation, while the piperidine ring is in a chair conformation. The benzene-fused cyclo-hexene ring adopts an envelope conformation. An intra-molecular C-H⋯O hydrogen bond is observed.

(3R,3aS,6aR)-2,5-Dimethyl-3-(5-phenyl-2-thien-yl)perhydro-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

The crystal structure of the title compound, C(17)H(16)N(2)O(3)S, exhibits intra-molecular C-H⋯S and inter-molecular C-H⋯S and C-H⋯O hydrogen bonds, C-S⋯N [S⋯N = 3.033 (2) Å and C-S⋯N = 142.76 (9)°] inter-actions, and C-H⋯π inter-actions; these inter-actions generate S(4), S(6) and R(2) (2)(14) ring motifs.

2,5-Dimethyl-3-(3-methyl-thio-phen-2-yl)perhydro-pyrrolo[3,4-d]isoxazole-4,6-dione.

The crystal structure of the title compound, C(12)H(14)N(2)O(3)S, exhibits intra-molecular C-H⋯S and inter-molecular C-H⋯S, C-H⋯O hydrogen bonds, C-S⋯N [S⋯N = 2.980 (2) Å, C-S⋯N = 145.78 (17)°] and C-H⋯π inter-actions; these inter-actions generate two C(5) chains and S(4), S(6) and R(4) (4)(28) ring motifs.

9-(4-Methoxy-phen-yl)-3,3,6,6-tetra-methyl-3,4,6,7-tetra-hydro-2H-xanthene-1,8(5H,9H)-dione.

In the mol-ecule of the title compound, C(24)H(28)O(4), the three six-membered rings of the xanthene system are not planar, having envelope, boat and envelope conformations. In the crystal structure, C-H⋯O hydrogen bonds link the mol-ecules, generating centrosymmetric R(2) (2)(12), R(4) (4)(28) and R(2) (2)(16) ring motifs and forming a three-dimensional network.

A novel synthesis of bromobenzenes using molecular bromine.

Certain substituted bromobenzenes have been synthesized in acceptable yields using a novel Sandmeyer type reaction. The reactions are relatively quick and possibly proceed via a radical mechanism.

The syntheses of some novel (naphthalen-1-yl-selenyl)acetic acid derivatives.

Some new (naphthalen-1-yl-selenyl)acetic acids derivatives 7a-d have been synthesized by two different methods, using naphthylselenols or naphthylselenocyanates. The structures of the products were investigated by spectroscopic methods.