Synthesis of thiophene derivatives: Substituent effect, antioxidant activity, cyclic voltammetry, molecular docking, DFT, and TD-DFT calculations

Strychnos alkaloids: total synthesis, characterization, DFT investigations, and molecular docking with AChE, BuChE, and HSA

“…Very strong peaks appeared at 1664 and 1654 cm-1 were markers of the carbonyl group (C=O) in compounds 3 and 4 and computed at 1704 and 1702 cm −1 . Recently, the C=O vibrational mode for thiophene derivatives that were structurally similar molecules was observed at 1674, 1664, and 1663 cm −1 and calculated by B3LYP/6–311++G(d,p) level at 1731 and 1730 cm −1 [ 99 ]. The νN = C elongation mode for compound 3 appeared at 1429 cm −1 and was calculated at 1431 cm −1 .…”

“…The global reactivity parameters obtained from quantum chemical computations have been applied to different types of systems for a long time [ 31 , 44 , 45 , 46 , 98 , 99 , 105 , 106 , 107 ]. In this work, The calculated reactivity parameters of the compounds were given in Table 7 .…”

A novel series of tetrahydrothieno[2,3-c]pyridin-2-yl derivatives: fluorescence spectroscopy and BSA binding, ADMET properties, molecular docking, and DFT studies

“…As shown in Scheme 2, employing our approach for the development of an intermediate with the skeleton of tetrahydrothieno[2,3- c ]pyridin-2-yl derivatives (THTP), recently we synthesized thiophene-3-carboxylate compounds using the Gewald method containing –NO 2 and –Cl substituents and thiophene derivatives. 26,92 In this study, we chose to develop the synthesis of tetrahydrothieno[2,3- c ]pyridin-2-yl, which plays an important role in pharmaceutical chemistry. To prepare this compound, we selected 2-amino-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3- c ]pyridine-3-carbonitrile and benzoyl chloride substituents suitable for transformation into tetrahydrothieno[2,3- c ]pyridin-2-yl.…”

“…In our previous studies, we synthesized compounds containing different substituents on different structures. 25–29 In this study, we present a different perspective via the theoretical study of the synthesis and molecular docking of compounds containing –NO 2 and -Cl ortho -, meta -, para -substituted phenyl. The primary objective of this work was to present novel approaches for the synthesis of compounds based on tetrahydrothieno[2,3- c ]pyridin-2-yl.…”

“…In this context, the smart design of materials using computational tools is successfully applied in many fields ranging from basic medical sciences to material sciences, and various software and programs are still being developed depending on computer technology. Considering all these advantages of computational tools, 25–27,31–33 the possible medicinal potencies of newly synthesized pyridine-based molecules with chlorine- and nitro-substituted (for the - ortho , - para and - meta positions) groups were elucidated using computational tools. In this case, the possible reactivity and toxicity in terms of both medicinal and environmental toxicity were explored after the spectroscopic confirmation of the structure of all the novel synthesized compounds.…”