Antispasmodic activity of carnosic acid extracted from rosmarinus officinalis: Isolation, spectroscopic characterization, DFT studies, and in silico molecular docking investigations

Louis, Hitler; Emori, Wilfred; Idante, Precious S.; Agwamba, Ernest C.; Cheng, Chun‐Ru; Eno, Ededet A.; Unimuke, Tomsmith O.

doi:10.1016/j.molstruc.2022.132795

Cited by 48 publications

(15 citation statements)

References 47 publications

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“…When linking the FMO and Koopmans’ approximation, it is essential to note that the HOMO energy level plays a role as an electron donor. In contrast, the LUMO energy level deals with electron acceptance, which can be referred to as electron affinity [ 23 ]. The difference in energy between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) is generally regarded as an energy gap expressed in electron volts (Eg/eV) or bandgap.…”

Section: Resultsmentioning

confidence: 99%

Ti3C2Tx-Modified PEDOT:PSS Hole-Transport Layer for Inverted Perovskite Solar Cells

et al. 2022

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PEDOT:PSS is a commonly used hole-transport layer (HTL) in inverted perovskite solar cells (PSCs) due to its compatibility with low-temperature solution processing. However, it possesses lower conductivity than other conductive polymers and metal oxides, along with surface defects, limiting its photovoltaic performance. In this study, we introduced two-dimensional Ti3C2Tx (MXene) as an additive in the PEDOT:PSS HTL with varying doping concentrations (i.e., 0, 0.03, 0.05, and 0.1 wt.%) to tune the electrical conductivity of PEDOT:PSS and to modify the properties of the perovskite film atop it. We noted that the grain size of the CH3NH3PbI3 (MAPI3) perovskite layer grown over an optimal concentration of MXene (0.03 wt.%)-doped PEDOT:PSS increased from 250 nm to 400 nm, reducing charge recombination due to fewer grain boundaries. Ultraviolet photoelectron spectroscopy (UPS) revealed increased work function (WF) from 4.43 eV to 4.99 eV with 0.03 wt.% MXene doping, making the extraction of holes easier due to a more favorable energy level alignment with the perovskite. Quantum chemical investigations based on density functional theory (DFT) were conducted at the ωB97XD/6-311++G(d,p) level of theory to provide more insight into the stability, bonding nature, and optoelectronic properties of the PEDOT:PSS–MXene system. The theoretical investigations revealed that the doping of PEDOT:PSS with Ti3C2Tx could cause a significant effect on the electronic properties of the HTL, as experimentally demonstrated by an increase in the electrical conductivity. Finally, the inverted PSCs employing 0.03 wt.% MXene-doped PEDOT:PSS showed an average power conversion efficiency (PCE) of 15.1%, up from 12.5% for a reference PSC employing a pristine PEDOT:PSS HTL. The champion device with a 0.03 wt.% MXene–PEDOT:PSS HTL achieved 15.5% PCE.

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Section: Resultsmentioning

confidence: 99%

Ti3C2Tx-Modified PEDOT:PSS Hole-Transport Layer for Inverted Perovskite Solar Cells

et al. 2022

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“…Molecular docking has been applied as an essential tool in the process of drug design and discovery for various bioactive compounds [39,40], including antispasmodics [41], antimicrobials [42], and antimalarials [43]. Compound 7 was docked into the VEGFR-2 ATP binding site to better understand the pattern by which it bounds to the active site [38][39][40].…”

Section: Docking Studymentioning

confidence: 99%

The Assessment of Anticancer and VEGFR-2 Inhibitory Activities of a New 1H-Indole Derivative: In Silico and In Vitro Approaches

et al. 2022

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Corresponding to the reported features of anti-VEGFR-2-approved compounds, a new 1H-indole derivative (compound 7) was designed. The inhibitory potential of the designed compound was revealed via a molecular docking study that showed the appropriate binding. Then, MD simulation (six studies) over a period of 100 ns was performed to confirm the precise binding and optimum energy. Additionally, MM-GBSA reaffirmed the perfect binding, exhibiting a total precise energy of −40.38 Kcal/Mol. The MM-GBSA experiments named the essential amino acids in the protein–ligand interaction, employing the binding energy decomposition and revealing the diversity of interactions of compound 7 inside the VEGFR-2 enzyme. As compound 7 is new, DFT experiments were utilized for molecular structure optimization. Additionally, the DFT results validated the coherent interaction of compound 7 with the VEGFR-2 enzyme. A good value of drug-likeness of compound 7 was acknowledged via in silico ADMET studies. Interestingly, the experimental in vitro prohibitory potential of compound 7 was better than that of sorafenib, demonstrating an IC50 value of 25 nM. Notably, the strong inhibitory effects of compound 10 against two cancer cell lines (MCF-7 and HCT 116) were established with IC50 values of 12.93 and 11.52 μM, disclosing high selectivity indexes of 6.7 and 7.5, respectively.

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“…Such interactions do not only show the preferred stabilization mechanism but also elucidates the exact interactions of each set of molecular charge transfer or excitations within each quantum state of the investigated molecule. Charge transfer or delocalization of electrons within molecular systems is affected by differences in the electronic medium for which the compound exists and as such plays a role in the stability of the investigated molecule [19]. The second order perturbation energy of the investigated complex is presented in Table 6.…”

Section: Natural Bond Orbitals Analysis and Charge Delocalizationmentioning

confidence: 99%

“…Clinically, many chemotherapeutic agents have been used to selectively target GABA B receptor for the treatment of muscular spasticity associated with CNS disorder. These active agents' binding to the receptor in a large binding extracellular cavity shaped like a Venus ytrap, functions as a disulphide-tethered homodimers receptor [18,19]. A récent report by Wei [19], shows that Carsonic acid, Diazepam, and Toleterodine have excellent property as muscle relaxant i.e.…”

Section: Introductionmentioning

confidence: 99%

“…These active agents' binding to the receptor in a large binding extracellular cavity shaped like a Venus ytrap, functions as a disulphide-tethered homodimers receptor [18,19]. A récent report by Wei [19], shows that Carsonic acid, Diazepam, and Toleterodine have excellent property as muscle relaxant i.e. antispasmodic activities by binding effectively with GluN1/GluN2A NMDA receptor agonist [20], and human neuronal α9 nicotinic acetylcholine receptor (nAChR) [21][22][23][24][25][26], but unfavourably with the GABA B receptor.…”

Section: Introductionmentioning

confidence: 99%

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Antispasmodic activity of novel 2,4-dichloroanilinium perchlorate hybrid material (I): X-ray crystallography, DFT studies, and molecular docking approach

Jaziri¹,

Louis

Gharbi³

et al. 2022

Preprint

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The intriguing properties of organic-inorganic hybrid materials has resulted in the recent upsurge for more effective hybrid materials with diverse activity, harnessing the advantage of the flexibility and structural diversity imposed by these materials. In line with these, the synthesis, crystallography and structural characterization of a novel perchlorate (2,4-dichloroanilinium perchlorate) organic-inorganic hybrid material is reported. The synthesized structure was characterized by FTIR and NMR techniques. Appropriate computational methods were utilized to correlate the experimentally observed spectroscopic properties as well as other molecular electronic properties. The computational studies were achieved at the DFT/M06-2X/6-311++G(2df,2dp) and aug-cc-pVTZ level of theory. For benchmarking purposes, the PWPB95 functional with D3BJ dispersion correction was utilized. Molecular electronic properties such as the frontier molecular orbitals, Natural bond orbital analysis, Hirshfeld surface analysis, and visual study of weak interaction via non-covalent interaction were considered to understand the molecular diversity of the perchlorate cluster. Hybrid materials often pose diverse bio-activities and as such the anti-spasmodic activity of the studied compound is considered by molecular docking approach.

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Antispasmodic activity of carnosic acid extracted from rosmarinus officinalis: Isolation, spectroscopic characterization, DFT studies, and in silico molecular docking investigations

Cited by 48 publications

References 47 publications

Ti3C2Tx-Modified PEDOT:PSS Hole-Transport Layer for Inverted Perovskite Solar Cells

Ti3C2Tx-Modified PEDOT:PSS Hole-Transport Layer for Inverted Perovskite Solar Cells

The Assessment of Anticancer and VEGFR-2 Inhibitory Activities of a New 1H-Indole Derivative: In Silico and In Vitro Approaches

Antispasmodic activity of novel 2,4-dichloroanilinium perchlorate hybrid material (I): X-ray crystallography, DFT studies, and molecular docking approach

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