hirshfeld surfaces analysis
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Author(s):  
Valentina A. Minaeva ◽  
Nataliya N. Karaush-Karmazin ◽  
Olexandr O. Panchenko ◽  
Dmitriy N. Heleveria ◽  
Boris F. Minaev

2021 ◽  
pp. 131364
Author(s):  
Arun Sethi ◽  
Praveer Singh ◽  
Priyanka Yadav ◽  
Rohit Prakash ◽  
Ranvijay Pratap Singh

2021 ◽  
Author(s):  
Venkatachalam Ramkumar ◽  
Ramesh Gardas ◽  
Sourav Banerjee ◽  
Hitendra Patel ◽  
Mayank Sharma ◽  
...  

Abstract Herein, Solvent-free synthesis of 5-bromothiophene based 3,4-dihydropyrimidin-2-(1H)-thi(ones) was explored. The main advantages of this study are that pure product comes in hand with easy workup and without using any separation technique, a good amount of yield, and formation of product in crude form. We developed a single crystal of 4c, and we analysed crystal structure by Hirshfeld surfaces analysis. All the synthesised compounds were screened for antifungal and antibacterial assay. Among all synthesised compounds, 4a, 4b and 4j have potent antibacterial activity. While 4f, 4g, 4h and 4i show good antifungal activity among all synthesised compounds. We also carried out ADMET prediction for the 4(a-j), and calculated data show that all the compounds have prominent drug-like nature.


Molecules ◽  
2021 ◽  
Vol 26 (13) ◽  
pp. 4059
Author(s):  
Mateusz Daśko ◽  
Anna Dołęga ◽  
Magdalena Siedzielnik ◽  
Karol Biernacki ◽  
Olga Ciupak ◽  
...  

Herein, we present the synthesis and crystal structures determination of five 4-(1-phenyl-1H-1,2,3-triazol-4-yl)phenol derivatives containing halogen atoms, 6a–e, which may be used as an excellent mimic of steroids in the drug development process. Good quality crystals obtained for all of the synthesized compounds allowed the analysis of their molecular structures. Subsequently, the determined crystal structures were used to calculate the Hirshfeld surfaces for each of the synthesized compounds. Furthermore, results of our docking studies indicated that synthesized derivatives are able to bind effectively to the active sites of selected enzymes and receptors involved in the hormone biosynthesis and signaling pathways, analogously to the native steroids.


Author(s):  
Sibel Demir Kanmazalp ◽  
Onur Erman Doĝan ◽  
Necmi Dege ◽  
Erbil Aĝar ◽  
Hakan Bulbul ◽  
...  

The title compound, C15H12F3NO3, crystallizes with one molecule in the asymmetric unit. The mean planes of the two phenyl rings of the Schiff base moiety, bearing the OH groups and the imine group, respectively, are inclined to each other by 4.91 (1)°. In the crystal, molecules are linked via pairs of bifurcated O—H...O hydrogen bonds between the phenol OH groups, forming inversion dimers with an R 1 2(5) ring motif. The structure exhibits also intramolecular O—H...N and C—H...F hydrogen-bonding interactions. Hirshfeld surfaces analysis and two-dimensional fingerprint plots were applied to quantify the intermolecular interactions. The three F atoms of the trifluoromethyl group are disordered over two sets of sites, with occupancy factors of 0.578 (8) and 0.422 (8). The crystal studied was refined as an inversion twin


Author(s):  
Balakrishnan Rajeswari ◽  
Radhakrishnan Santhi ◽  
Palaniyappan Sivajeyanthi ◽  
Kasthuri Balasubramani

The title molecular salt, C10H13N2 +·C2H3O2 −·0.5H2O, crystallized with four 2-(1H-indol-3-yl)ethanaminium cations (A, B, C and D) and four acetate anions in the asymmetric unit, together with two water molecules of crystallization. Each cation is linked to an anion by a C—H...π interaction. The alkylaminium side chains have folded conformations, with N—C—C—C torsion angles of −58.5 (3), 59.5 (3), −64.6 (3) and −56.0 (3)° for cations A, B, C and D, respectively. In the crystal, the cations and anions are liked by N—H...O and C—H...O hydrogen bonds, forming chains propagating along the b-axis direction. The chains are linked by the water molecules via Owater—H...O and N—H...Owater hydrogen bonds, forming layers lying parallel to the bc plane. The overall intermolecular interactions were investigated using Hirshfeld surfaces analysis.


Author(s):  
Sibel Demir Kanmazalp ◽  
Seher Meral ◽  
Necmi Dege ◽  
Aysen Alaman Agar ◽  
Igor O. Fritsky

In the title complex, (6,6′-{(1E,1′E)-[ethane-1,2-diylbis(azanylylidene)]bis(methanylylidene)}bis[2-(trifluoromethoxy)phenol]-κ4 O,N,N′,O′)nickel(II), [Ni(C18H12F6N2O4)], the nickel(II) ion has a square-planar coordination sphere, being ligated by two N and two O atoms of the Schiff base ligand 6,6′-{(1E,1′E)-[ethane-1,2-diylbis(azanylylidene)]bis(methanylylidene)}bis[2-(trifluoromethoxy)phenol] (L). Inversion-related molecules are linked by a short Ni...Ni interaction of 3.2945 (6) Å forming a dimer. In the crystal, the dimers stack up the a axis, with a closest Ni...Ni separation of ca 3.791 Å. There are no other significant intermolecular interactions present. However, the Hirshfeld surface analysis and the two-dimensional fingerprint plots indicate that the packing is dominated by H...F/F...H, H...H, O...H/H...O and C...H/H...C contacts.


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