Thermodynamic and Computational (DFT) Study of Non-Covalent Interaction Mechanisms of Charge Transfer Complex of Linagliptin with 2, 3-Dichloro-5, 6-dicyano-1 …
AH Bakheit, R Al-Salahi, AA Al-Majed - Molecules, 2022 - mdpi.com
This study describes the non-covalent interactions of the charge transfer complex (CT),
which was responsible for the synthesis of Linagliptin (LNG) with 2, 3-Dichloro-5, 6-Dicyano …
which was responsible for the synthesis of Linagliptin (LNG) with 2, 3-Dichloro-5, 6-Dicyano …
Synthesis, X-ray Crystal Structure, and Computational Characterization of Tetraphenylborate, 3-(5H-Dibenzo [a, d] cyclohepten-5-ylidene)-N, N-Dimethyl-1 …
A cyclobenzaprine-tetraphenylborate (CBP-TPB) complex was synthesized, achieving a
78% yield through an anion exchange reaction. The white crystals of the complex were …
78% yield through an anion exchange reaction. The white crystals of the complex were …
Structural Analysis and Reactivity Insights of (E)-Bromo-4-((4-((1-(4-chlorophenyl)ethylidene)amino)-5-phenyl-4H-1,2,4-triazol-3-yl)thio)-5-((2-isopropylcyclohexyl)oxy …
This study presents a comprehensive exploration of the structure–reactivity relationship of
(E)-3-bromo-4-((4-((1-(4-chlorophenyl) ethylidene) amino)-5-phenyl-4H-1, 2, 4-triazol-3-yl) …
(E)-3-bromo-4-((4-((1-(4-chlorophenyl) ethylidene) amino)-5-phenyl-4H-1, 2, 4-triazol-3-yl) …
Antioxidant activity of new synthesized imine and its corresponding α-aminophosphonic acid: Experimental and theoretical evaluation
A Schiff base (I1) and its corresponding α-aminophosphonic acid (P1) were synthesized
using a simple and rapid preparation method and with a chemical yield of up to 75% and …
using a simple and rapid preparation method and with a chemical yield of up to 75% and …
A DFT Study and Hirshfeld Surface Analysis of the Molecular Structures, Radical Scavenging Abilities and ADMET Properties of 2-Methylthio (methylsulfonyl)-[1, 2, 4] …
Optimisation at B3LYP/6-311G (d, p) was used in a DFT study of the characteristics of 2-
methylthio (methylsulfonyl)-triazoloquinazolines (1, 2). The design-critical role of …
methylthio (methylsulfonyl)-triazoloquinazolines (1, 2). The design-critical role of …
Synthesis of 4-Amino-N-[2 (diethylamino)Ethyl]Benzamide Tetraphenylborate Ion-Associate Complex: Characterization, Antibacterial and Computational Study
The 4-amino-N-[2 (diethylamino) ethyl] benzamide (procainamide)-tetraphenylborate
complex was synthesized by reacting sodium tetraphenyl borate with 4-amino-N-[2 …
complex was synthesized by reacting sodium tetraphenyl borate with 4-amino-N-[2 …
Synthesis and computational and X-ray structure of 2, 3, 5-triphenyl tetrazolium, 5-ethyl-5-phenylbarbituric acid salt
The title compound triphenyl tetrazolium (TPT) of phenobarbital, 5-Ethyl-5-phenylbarbituric
acid triphenyl tetrazolium salt (4) was prepared by the reaction of 5-Ethyl-5-phenyl-2, 4, 6 …
acid triphenyl tetrazolium salt (4) was prepared by the reaction of 5-Ethyl-5-phenyl-2, 4, 6 …
Integrated structural, functional, and ADMET analysis of 2-methoxy-4, 6-diphenylnicotinonitrile: the convergence of X-ray diffraction, molecular docking, dynamic …
AH Bakheit, HM Alkahtani - Molecules, 2023 - mdpi.com
This study systematically investigates the molecular structure and electronic properties of 2-
methoxy-4, 6-diphenylnicotinonitrile, employing X-ray diffraction (XRD) and sophisticated …
methoxy-4, 6-diphenylnicotinonitrile, employing X-ray diffraction (XRD) and sophisticated …
Theoretical study of the antioxidant mechanism and structure-activity relationships of 1, 3, 4-oxadiazol-2-ylthieno [2, 3-d] pyrimidin-4-amine derivatives: a …
AH Bakheit, TA Wani, AA Al-Majed… - Frontiers in …, 2024 - frontiersin.org
A theoretical thermodynamic study was conducted to investigate the antioxidant activity and
mechanism of 1, 3, 4-oxadiazol-2-ylthieno [2, 3-d] pyrimidin-4-amine derivatives (OTP) using …
mechanism of 1, 3, 4-oxadiazol-2-ylthieno [2, 3-d] pyrimidin-4-amine derivatives (OTP) using …
Reactivity of 4, 5-Dichlorophthalic Anhydride towards Thiosemicarbazide and Amines: Synthesis, Spectroscopic Analysis, and DFT Study
The cyclic anhydrides are broadly employed in several fields, such as the chemical, plastic,
agrochemical, and pharmaceutical industries. This study describes the chemical reactivity of …
agrochemical, and pharmaceutical industries. This study describes the chemical reactivity of …