Thiophene Groups Research Articles

Molecule level precise construction of donor–acceptor polymeric carbon nitride for photocatalytic hydrogen evolution

Constructing donor–acceptor structures in polymeric carbon nitride (CN) provides an attractive pathway for facilitating charge carrier separation in photocatalytic reactions. However, achieving the implantation of donor or acceptor moieties at molecule level precision remains challenging. Here we develop a three-dimensional (3D) porous thiophene implanted carbon nitride (TCN) with donor–acceptor structure via a supramolecular assembly strategy. The specific-designed triazine derivatives with similar hydrogen bonding sites allow for the uniform introduction of thiophene groups at molecule level precision during the supramolecular assemble stage. The electron-donating thiophene groups in TCN can continuously tune electronic band structure, expand visible light absorption range, and promote charge carriers’ separation. The optimized properties enable TCN-3 an outstanding H2 evolution rate of 5620 μmol h−1 g−1, greatly exceeding bulk CN (95 μmol h−1 g−1). Briefly, our work may offer opportunities to prepare highly active photocatalysts with molecule level precise donor–acceptor structure.

Room-temperature synthesis of magnetic thiophene-based covalent organic frameworks for derivatization-assisted GC–MS analysis of estrogens in environmental water

Under room temperature conditions, a novel thiophene-based magnetic covalent organic framework (COF) was ingeniously synthesized for the first time, utilizing an uncomplicated and benign Schiff base reaction between 4,4′,4″,4‴-(pyrene-1,3,6,8-tetrayl)tetraaniline (PyTTA) and 2,2′-dithiophene-5,5′-dicarboxaldehyde (BTDA), with Fe3O4 serving as the magnetic nucleus. The fabricated Fe3O4@Py-BTDA COF nanocomposite displays superior crystallinity, homogenous pore size distribution, elevated magnetic responsiveness, and extraordinary thermal and chemical stability, which is an ideal sorbent for magnetic solid phase extraction (MSPE) of estrogens in environmental water samples. The presence of thiophene groups within the Fe3O4@Py-BTDA COF significantly bolsters the π-π interaction between the COF and the target analytes, and meanwhile provides sufficient hydrophobic sites and unique p-π interactions, thus becoming a crucial factor in augmenting the extraction efficiency of estrogens. Due to the high boiling point of estrogens, derivatization is necessary before gas chromatography–mass spectrometry (GC–MS) analysis. So, the conditions of derivatization, extraction and desorption were then systematically optimized. Under the optimal MSPE conditions, a rapid and sensitive method coupling MSPE with GC–MS was developed for the analysis of five estrogens in environmental water samples. The method showed good linearity (r2 > 0.9997) in the range of 0.05–100 μg L−1, low detection limits (4.0–7.0 ng/L), good spiked recoveries (91.56 %-105.80 %), and satisfactory relative standard deviations (RSD, less than 7.4 %). In addition, the method was successfully applied to the determination of estrogens in Yangtze River water, East Lake water, and tap water, with the recoveries in the range of 81.33 %-113.95 % and the RSDs in the range of 0.12 % to 7.69 % at different spiked levels. Estrone (E1) and estradiol (E2) were detected in the Yangtze River water with concentrations of 0.31 μg L−1 and 0.08 μg L−1. And, the prepared Fe3O4@Py-BTDA COF nanocomposite still provides good extraction effect after five cycles of application. The developed method is rapid, simple, sensitive, and environmentally friendly, and has good application in the analysis and determination of estrogens in environmental water samples.

Rational design of donor-acceptor fluorescent probe for the ratiometric point-of-care testing of human serum albumin

Human serum albumin (HSA) is an important biomarker for chronic kidney disease, cardiovascular disease, and liver disease, yet its measurement is subject to the routine clinical laboratories. Pioneering studies have demonstrated that few of the ratiometric fluorescent probes enable the point-of-care (POC) testing of HSA with the aid of affordable domestic apparatuses. Still, the lack of choices of fluorophores restricts the development of such assay. In the present work, we propose two design strategies on the typical donor-acceptor fluorescent probe via the structural engineering. The results suggest that replacement of the dimethylamino group in probe by the weaker electron donating thiophene group can effectively tune the fluorescence response to HSA from off-on to ratiometric, ideally suiting for the POC application. The screened fluorescent probe is capable of detecting HSA with the features of fast response (< 10 s), stable output, high sensitivity (limit of detection = 54 nM), tunable detection range, and great anti-interference. Moreover, the ratiometric fluorescence response to HSA can be recorded and analyzed by the portable miniaturized paper-based or 3D-printed devices at the point of need. The success of structural engineering in the present study provides an efficient way to rationally regulate the fluorescence response mode of the donor-acceptor probes.

Repurposing the Strontium Ranelate Antiosteoporotic Drug as a New Outstanding Biocompatible Blue Dye

Blue dyes are relatively uncommon in nature, and a novel dithiophene dye (RanB) is reported in this paper. This dye is derived from an old anti-osteoporotic drug and is a metal ion complexing agent, displaying a planar molecular structure, with two sets of carboxylate, isonitrile, thiophene, and iminodiacetate groups. The blue color originates from a strong absorption peak at 648 nm, accompanied by an unusual fluorescence at 555 nm, with higher energy compared to the main absorption band. RanB forms complexes with lanthanoid ions through the iminodiacetate groups and serves as an effective sensitizer for Tb3+ ions, heightening their emission and improving their use as luminescent agents. Its photo-physical properties and the interaction with Tb3+ have been investigated using absorption spectroscopy, steady-state and time-resolved fluorescence spectroscopy, along with computational methods (ZINDO/S and DFT). The RanB toxicity in human umbilical vein endothelial cells has also been tested, showing a lack of toxicity, holding promising prospects for application as a luminescent and coloring agent in pharmaceuticals and food.

Synthesis of Novel Heterocyclic Ferrocenyl Chalcones and Their Biological Evaluation.

Breast cancer is currently the most commonly diagnosed cancer, with 287,850 new cases estimated for 2022 as reported by the American Cancer Society. Therefore, finding an effective treatment for this disease is imperative. Chalcones are α,β-unsaturated systems found in nature. These compounds have shown a wide array of biological activities, making them popular synthetic targets. Chalcones consist of two aromatic substituents connected by an enone bridge; this arrangement allows for a large number of derivatives. Given the biological relevance of these compounds, novel ferrocene-heterocycle-containing chalcones were synthesized and characterized based on a hybrid drug design approach. These heterocycles included thiophene, pyrimidine, thiazolyl, and indole groups. Fourteen novel heterocyclic ferrocenyl chalcones were synthesized and characterized. Herein, we also report their cytotoxicity against triple-negative breast cancer cell lines MDA-MB-231 and 4T1 and the noncancer lung cell line MRC-5. System 3 ferrocenyl chalcones displayed superior anticancer properties compared to their system 1 analogues. System 3 chalcones bearing five-membered heterocyclic substituents (thiophene, pyrazole, pyrrole, and pyrimidine) were the most active toward the MDA-MB-231 cancer cell line with IC50 values from 6.59 to 12.51 μM. Cytotoxicity of the evaluated compounds in the 4T1 cell line exhibited IC50 values from 13.23 to 213.7 μM. System 3 pyrazole chalcone had consistent toxicity toward both cell lines (IC50 ∼ 13 μM) as well as promising selectivity relative to the noncancer MRC-5 control. Antioxidant activity was also evaluated, where, contrary to anticancer capabilities, system 1 ferrocenyl chalcones were superior to their system 3 analogues. Antioxidant activity comparable to that of ascorbic acid was observed for thiophene-bearing ferrocenyl chalcone with EC50 = 31 μM.

Triphenylamine-based chemosensor and its application in rapid naked eye detection, test strips, bioimaging and complete removal of Hg2+ from water samples

A new, sensitive and highly selective chemosensor (N, N-diphenyl-4-(E)-(E)-thiophen-2-ylmethylene)hydrazono)methyl) aniline (TPA-SB) for Hg2+ was designed and synthesised by combining the triphenylamine motif and thiophene group. The TPA-SB exhibited a remarkable colour change from light yellow to reddish-orange with Hg2+, which was visible to the naked eye. The detection limit of Hg2+ was 0.27 nM. We fabricated a TPA-SB-coated paper sensor to detect Hg2+ rapidly, with excellent selectivity and sensitivity. Adding KI to TPA-SB-Hg2+ recovered the colour and retained the probe TPA-SB as a reversible sensor for real-time applications in solution and paper matrix. Further, we developed a solid-supported adsorbent (TPA-SB-SiO2) and utilised it for the complete removal (100%) of Hg2+ ions from the mercury-contaminated water. Based on the NMR titration, ESI – MS, Job’s plot and DFT study, probable binding mode and biding ratio (1:1) of TPA-SB with Hg2+ have been proposed. Importantly, we can apply the present sensing system for recognising Hg2+ ions in Escherichia coli cells.

Sulfurization alters phenol-formaldehyde resin microplastics redox property and their efficiency in mediating arsenite oxidation

Microplastics weathering by various types of oxidants in the oxic environment and their interaction with environmental contaminants have drawn numerous scientific attention. However, the environmental fate of microplastics under a reducing environment has been largely unresolved. Herein, the change of physicochemical and redox properties of microplastics during the weathering under a sulfate-reducing environment and the interaction with arsenite were addressed. The sulfurization of phenol-formaldehyde resin microplastics under a sulfate-reducing environment generated smooth and porous particles with the induction of organic S species. Multiple spectroscopic results demonstrated thioether and thiophene groups formed by the substitute removal of O-containing functional groups. Moreover, the sulfurization process induced the reduction of carbonyl groups and oxidation of phenolic hydroxyl groups and resulted in the formation of semiquinone radicals. The O-containing functional groups contributed to microplastics redox property and As(III) oxidation while S-containing functional groups showed no obvious effect. The sulfurized microplastics had lower efficiency in mediating arsenite oxidation than the unsulfurized counterparts due to the decreased electron donating capacity. Producing hydrogen peroxides by electron-donating phenol groups and semiquinone radicals and the direct semiquinone radicals oxidation could mediate arsenite oxidation. The findings of this study help us understand the fate of microplastics in redox fluctuation interfaces.

Study on the influence of chain extension and substituent position on charge transport properties and optoelectronic properties based on 2,5-di(pyrazine-2-yl)furan derivatives

In this paper, the basic structure of 2,5-di(pyrazine-2-yl)furan (DPF) was initially designed to tune the charge transport properties and photoelectric properties of organic materials by chain extension. Through the calculation of recombination energy, the structure with the introduction of anthracene group (DPF-A) is a stable P-type material with the smallest recombination energy in terms of adiabatic ionization potential, so the chain extended molecule DPF-A was selected as the base for the study of substituent positions. While thiophene, trifluorinated acyl, and methoxy groups were introduced to design DPF-A series derivatives. Density functional theory with high computational accuracy was applied to investigate geometric structure, orbital energy levels, ionization energy, electron affinity energy, and recombination energy. The results show that the increase (decrease) of the HOMO (LUMO) energy level leads to the red (blue)-shift of absorption wavelength and fluorescence emission wavelength; the vertical ionization potential decreases and the vertical electron affinity potential increases, thus the hole and electron injection barrier decreases; the decrease of the hole/electron recombination energy improves the charge transport ability of the molecule. Moreover, the adjustment of thiophene orientation and the position of the introduced group has the potential to transform the p-type material into an n-type material, resulting in the enhanced electron injection ability.

Tuning the Photophysical Properties of Aza-BODIPYs in the Near-Infrared Region by Introducing Electron-Donating Thiophene Substituents.

This study presents the synthesis, the spectroscopic and electrochemical properties of new bis- and tetra-substituted azaboron-dipyrromethene (aza-BODIPY) dyes substituted by different electron donating groups connected to the aza-BODIPY core through a thiophene unit. In line with theoretical calculations, experimental measurements point out the positive impact of the thiophene group that behave as a secondary donor group leading to an enhancement of the intramolecular charge transfer process in comparison to previously reported aza-BODIPY dyes. This heterocycle has also been found to tune the oxidative potential and to stabilize the electro-generated species.

Molecular conformation induced 2D self-assembled polymorph of benzothiadiazole-based π-conjugated fluorophore modified by cyano groups

The self-assembly behaviors of a benzothiadiazole-based liquid crystalline molecule (BT-C14) were investigated by scanning tunneling microscopy (STM). STM observations show the coexistence of three kinds of self-assembled patterns without apparent concentration dependence at the heptanoic acid/graphite interface, in which the molecules adopt two conformations due to different orientations of two flanked thiophene groups relative to cyano groups. BT-C14 molecules with one conformation form a linear structure by intermolecular CH∙∙∙NC hydrogen bonds and interchain van der Waals (vdWs) interactions. Meanwhile, the zigzag-like and separated-dimer patterns are observed, in which the molecules adopt another conformation. The CH∙∙∙NC hydrogen bonds and the S∙∙∙N chalcogen bonding in dimers, the dipolar interactions, along with the interchain vdWs interactions are the dominated forces to drive their structural formation. Density functional theory (DFT) approaches are utilized to determine the molecular conformations and the noncovalent interactions. Molecular dynamics (MD) calculations unravel that these three nanostructures have analogous interaction energies and molecular stacking densities, indicating that the coexistence is thermodynamically and kinetically favorable. This study not only instructs the design of liquid crystalline molecules but also provides a strategy for analyzing multi-configuration and multi-structure system in the self-assembly process.

Investigation of the Origin of High Photoluminescence Quantum Yield in Thienyl-S,S-dioxide AIEgens Oligomers by Temperature Dependent Optical Spectroscopy.

The development of organic molecules showing high photoluminescence quantum yield (PLQY) in solid state is a fundamental step for the implementation of efficient light emitting devices. In this work the origin of the high PLQY of two trimers and two pentamers having one central thiophene-S,S-dioxide unit and two and four lateral thiophene or phenyl groups, respectively, is investigated by temperature dependent photoluminescence and time resolved photoluminescence measurements. The experimental results demonstrate that the molecules with lateral phenyl rings show higher PLQY due to a weaker coupling with intramolecular vibrations-related to variations in the radiative and non-radiative decay rates-and indicate different molecular rigidity as the main factors affecting the PLQY of this class of molecules.

Thiophene-modified donor-[formula omitted]-acceptor compound with an enhanced two-photon absorption response: An ultrafast dynamics study

Comparative investigations were performed to determine how thiophene group modifications affect the two-photon absorption properties of a donor-π-acceptor compound. Specifically, linear absorption and one/two-photon fluorescence spectra, open-aperture Z-scan, time-resolved spectroscopy and quantum chemical calculations were performed. After thiophene modification, the two-photon absorption cross-section of compound R1’ was determined to be 264 GM, exhibiting a 1.6-fold enhancement compared with that of compound R1. A transient absorption spectra experiment together with quantum chemical calculations were performed to investigate the effect of thiophene modification on the ultrafast response and intramolecular charge transfer properties of the dipolar compounds. The results indicate that the thiophene group modification on the conjugated bridge and terminal ends plays an important role in the two-photon absorption and intramolecular charge transfer properties.

Serendipitous late-stage modification of dipeptide by using AIBN and thioacetic acid

Post-assembly peptide modifications have become an integral part of medicinal chemistry nowadays. This exercise is useful in finding novel bioconjugates, therapeutic peptides and protein labelling. Therefore, in our attempts towards the modification of peptides, we have tried to insert thiophene moiety in dipropargyl dipeptide in the presence of AIBN and thioacetic acid. Surprisingly, instead of thiophene group introduction, we observe the serendipitous functionalization of amide group i.e. –NHCOCH3 is converted into –NHCHO group.

Potassium 2-thienyl tri-fluoroborate as a functional electrolyte additive enables stable interfaces for Li/LiFe0.3Mn0.7PO4 batteries

As a promising cathode material for high-performance lithium-ion batteries, olivine LiFe1-xMnxPO4 (0 < x < 1, LFMP) combines the high safety of LiFePO4 and the high energy density of LiMnPO4. During the charge-discharge process, poor interface stability of active materials leads to capacity decay, which prevents its commercial application. Here, to stabilize the interface, a new electrolyte additive potassium 2-thienyl tri-fluoroborate (2-TFBP) is developed to boost the performance of LiFe0.3Mn0.7PO4 at 4.5 V vs. Li/Li+. Specifically, after 200 cycles, the capacity retention remains at 83.78% in the electrolyte containing 0.2% 2-TFBP while the capacity retention without 2-TFBP addition is only 53.94%. Based on the comprehensive measurements results, the improved cyclic performance is attributed to that 2-TFBP has a higher highest occupied molecular orbit (HOMO) energy and its thiophene group can be electropolymerized above 4.4 V vs. Li/Li+ for generating uniform cathode electrolyte interphase (CEI) with poly-thiophene, which can stable materials structure and suppress the decomposition of electrolytes. Meanwhile, 2-TFBP both promotes the deposition/exfoliation of Li+ at anode-electrolyte interfaces and regulates Li deposition by K+ cations through the electrostatic mechanism. This work presents that 2-TFBP has a great application prospect as a functional additive for high-voltage and high-energy-density lithium metal batteries.

A Bithiazole‐Substituted Donor for High‐Efficiency Thick Ternary Organic Solar Cells via Regulation of Crystallinity and Miscibility

AbstractOrganic solar cells (OSCs) with thick active layers exhibit great potential for future roll‐to‐roll mass production. However, increasing the thickness of the active layer generally leads to unfavorable morphology, which decreases the device's performance. Therefore, it is a critical challenge to achieve OSCs with high efficiency and thick film simultaneously. Herein, a small molecular donor, ZW1, incorporating a bithiazole unit along with a thiophene group as a π‐bridge is reported. ZW1 with high crystallinity is employed to fabricate D18:ZW1:Y6 ternary devices, which enhances the crystallization, optimizes the morphology, and suppresses bimolecular recombination. Additionally, ZW1 shows better miscibility with D18, resulting in the preferred vertical phase distribution. As a result, an outstanding power conversion efficiency (PCE) of 18.50% is realized in ternary OSCs with 120 nm active layer thickness. Importantly, the thick ternary OSCs attain a high PCE of 16.67% (thickness ≈300 nm), significantly higher than the corresponding binary devices (13.50%). The PCE of 16.67% is one of the highest values for thick‐film OSCs reported to date. This work demonstrates that the incorporation of highly crystalline small‐molecule donors into ternary OSCs, possessing good miscibility with host materials, presents an effective strategy for fabricating highly efficient thick OSCs.

A new BODIPY dimer containing carbazole group as a small molecule donor for ternary organic solar cells with the PCE up to 14.97%

The investigation of donor based on small molecules as the active component of bulk-heterojunction organic solar cells (BHJ-OSCs) continues to attract great attention due to their advantages over polymer solar cells. Herein, we report the synthesis and solar cell fabrication of small molecule donors based on BODIPY dimer. The BODIPY dimer features thiophene and carbazole groups as donor units attached to the α and β-positions of the BODIPY core and dicyanodistyryl group as bridging group, and which is named as DI-BDP-CZ and showing complementary absorption with PC71BM and Y6. The electrochemical research results indicate that the frontier energy levels of DI-BDP-CZ (HOMO = −5.55 eV and LUMO = −3.83 eV) is well matched with energy levels of both PC71BM and Y6. The photovoltaic performance of DI-BDP-CZ used as electron-donors along with PC71BM or Y6 as acceptor was evaluated in bulk heterojunction organic solar cells. The OSCs based on optimized DI-BDP-CZ: PC71BM and DI-BDP-CZ: Y6 attained overall PCE of 7.63% and 12.58%, respectively. After the optimization of the active layer, the ternary organic solar cells based on DI-BDP-CZ: PC71BM:Y6 can achieve overall power conversion efficiency (PCE) as high as 14.97%, which is higher than the corresponding binary organic solar cells. The higher PCE of the ternary OSC is ascribed to the efficient exciton dissociation, balanced charge transport, better crystallinity and appropriate phase separation.

Synthesis, Characterization, Bioactivity Impacts of New Anthranilic Acid Hydrazones Containing Aryl Sulfonate Moiety as Fenamate Isosteres

AbstractIn this study, it was planned to synthesize new members of fenamate isosteres and investigate its effect on some metabolic enzymes such as Acetylcholinesterase, Butyrylcholinesterase, α‐Glucosidase, Carbonic andyhrase I–II. The target compounds were obtained from the reaction of N‐subtituted anthranilic hydrazides with sulfonylated aldehyde derivatives. The structures of the compounds were characterized using Fourier‐transform Infrared, Nuclear Magnetic Resonance, and High‐resolution Mass Spectroscopy. Compounds had potent inhibitory strength with Ki values in the range of 0.23±0.03–7.12±0.41 μM against carbonic anhydrase‐I and 0.13±0.01–6.21±0.52 μM against carbonic anhydrase‐II. Compounds inhibited acetycholinesterase and butyrylcholinesterase with the Ki values in the range of 42.73±15.80 nM–977.52±32.67 nM and 25.84±4.09 nM–261.36±34.05 nM, respectively. All compounds showed potent inhibitory activity against α‐glucosidase enzyme with IC50 value 1.51–23.51 nM, compared to the standard acarbose (64.53 nM). The orientation of binding of the synthesized compounds were further appraised by molecular docking studies, which reflects the importance of sulfonyl, furan, thiophene, and methoxy groups in protein‐ligand interaction. The docking results are complementary with the Ki values of compounds while the interaction pattern of the current compounds clearly indicates their structure‐activity relationship.

Concise synthesis of low-cost fullerene derivatives as electron transport materials for efficient air-processed invert perovskite solar cells

Due to its excellent charge extraction ability, fullerene derivative phenyl-C61-butyric acid methyl ester (PCBM) is widely used as electron transport materials (ETM) in invert perovskite solar cells. However, the complicated synthetic routes and low productivity of PCBM limiting its commercial application. Moreover, the insufficient defect passivation ability of PCBM is contributed to inferior device performance because it lacks hetero-atoms/groups with lone pair electrons, it is highly desirable for exploration of new fullerene-based ETM with excellent photoelectric properties. Therefore, three new fullerene malonate derivatives were synthesized by simple two-step reaction with a high yield, and then developed as electron transport materials in invert perovskite solar cells which fabricated in air condition. The constituent thiophene and pyridyl group of the fullerene-based ETM can heighten the chemical interaction between under-coordinated Pb2+ and lone pair electrons of N, S atom by electrostatic interaction. Hence, the air-processed unencapsulated device with new fullerene-based electron transport materials (C60-bis(pyridin-2-ylmethyl) malonate (C60-PMME)) can obtain a enhanced power conversion efficiency (PCE) of 18.38%, which is significantly higher than the PCBM-based devices (16.64%). Additionally, the C60-PMME-based devices exhibit significantly more outstanding long-term stability than PCBM-based devices, owing to the strong hydrophobic properties of these new fullerene-based ETM. This study shows the promising potentials of these new low-cost fullerene derivatives as ETM to replace commercially used fullerene derivatives PCBM.

Influence of π-linker on pyrone-based hole transporting materials in perovskite solar cells

ABSTRACT In this study, we designed four pyrone-based hole transport materials (HTMs) P1-P4 in perovskite solar cells (PSCs) and studied the effects of the benzene and thiophene groups on their performance. Based on density functional theory (DFT), we investigated the geometry, frontier molecular orbitals (FMOs), density of states (DOS), solvation free energy (ΔG sol), absolute hardness, electrostatic potential (ESP), and hole transport rates of all designed molecules. Time-dependent density functional theory (TD-DFT) was used to analyse the absorption spectra, charge density difference diagrams (CDD), heat map, D index, H index, S r index, and exciton binding energy (E coul) of HTMs P1-P4 to examine their optical and electronic excitation features. The simulation findings demonstrate that the HTMs P1-P4 molecular energy levels match with the energy level of perovskite (MAPbI3). Additionally, all designed molecules have good stability and high hole transport rates. The UV-visible absorption spectra show that the designed HTMs can broaden the optical absorption range of PSCs in the visible light region. In addition, by increasing the length of π-linker can significantly improve the photoelectric properties of the HTMs. The designed molecules exhibit great electronic character, optical character, hole transport rates, and stability, which provide ideas for the future design of high-efficiency HTMs.

In SilicoStudy of Thiourea Derivatives as Potential Epidermal Growth Factor Receptor Inhibitors

Over the years, the escalation of cancer cases has been linked to the resistance, less selectivity, and toxicity of available anticancer drugs to normal cells. Therefore, continuous efforts are necessary to find new anticancer drugs with high selectivity of epidermal growth factor receptor tyrosine kinase (EGFR-TK) as a therapeutic target. The EGFR-TK protein has a crucial role in cell proliferation and cancer progression. With about 30% of cancer cases involved with the protein, it has piqued the interest as a therapeutic target. The potential of theoretically designed thiourea derivatives as anticancer agents in this report was evaluated against EGFR-TK via in silico techniques, including molecular docking (AutoDock Vina), molecular dynamics simulations (GROMACS), pharmacokinetics, and drug-likeness properties (SwissADME and Molinspiration). New hybrid molecules of the thiourea derivative moiety were designed in this study based on the fragment-based drug discovery and linked with diverse pharmacophoric fragments with reported anticancer potential ([Formula: see text]) and the modification of the methyl position on phenyl ring ([Formula: see text]). These fragments include pyridine, thiophene, furan, pyrrole and styrene groups. Out of 15 compounds, compound 13 displayed the most potent inhibitory activity, with the lowest binding affinity in docking of [Formula: see text]8.7 kcal/mol compared to the positive control erlotinib of [Formula: see text]6.7 kcal/mol. Our molecular dynamics (MD) simulations revealed that molecule 13, comprising styrene and 2-methylphenyl substituents on [Formula: see text] and [Formula: see text], respectively, showed adequate compactness, uniqueness and satisfactory stability. Subsequently, the absorption, distribution, metabolism, excretion and toxicity (ADMET) properties and drug-likeness properties also indicate that this theoretically designed inhibitor ( 13) is less toxic and contains high druggable properties. Thus, compound 13 could be promising against EGFR-TK.