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891.
Baljinder Kaur Rajan Rolta Deeksha Salaria Balvir Kumar Olatomide A. Fadare Renato Araujo da Costa Ajaz Ahmad Mahmood Basil A. Al-Rawi Mohammad Raish Irfan A. Rather 《Molecules (Basel, Switzerland)》2022,27(13)
Breast cancer is one of the most prevalent cancers in the world. Traditionally, medicinal plants have been used to cure various types of diseases and disorders. Based on a literature survey, the current study was undertaken to explore the anticancer potential of Foeniculum vulgare Mill. phytoconstituents against breast cancer target protein (PDB ID: 6CHZ) by the molecular docking technique. Molecular docking was done using Autodock/vina software. Toxicity was predicted by the Protox II server and drug likeness was predicted by Molinspiration. 100 ns MD simulation of the best protein-ligand complexes were done using the Amber 18 tool. The present molecular docking investigation has revealed that among the 40 selected phytoconstituents of F. vulgare, α-pinene and D-limonene showed best binding energy (−6 and −5.9 kcal/mol respectively) with the breast cancer target. α-Pinene and D-limonene followed all the parameters of toxicity, and 100 ns MD simulations of α-pinene and D-limonene complexes with 6CHZ were found to be stable. α-Pinene and D-limonene can be used as new therapeutic agents to cure breast cancer. 相似文献
892.
Goyal Vikas Singh Arashdeep Singh Jagpreet Singh Tarandip Al-Kheraif Abdulaziz A. Kaur Harpreet Kumar Sanjeev Rawat Mohit 《Journal of Cluster Science》2022,33(6):2831-2831
Journal of Cluster Science - The authors claimed that acknowledgement in published article is not same as provided in revised/accepted paper. 相似文献
893.
Accreditation and Quality Assurance - Procurement of raw materials, key intermediates and excipients for the preparation of finished pharmaceutical preparation is considered to be complex process... 相似文献
894.
Dr. Mandeep Kaur Dr. Noor U Din Reshi Kamaless Patra Arindom Bhattacherya Dr. Sooraj Kunnikuruvan Prof. Jitendra K. Bera 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(41):10737-10748
A Cp*Ir(III) complex ( 1 ) of a newly designed ligand L1 featuring a proton-responsive pyridyl(benzamide) appended on N - heterocyclic carbene (NHC) has been synthesized. The molecular structure of 1 reveals a dearomatized form of the ligand. The protonation of 1 with HBF4 in tetrahydrofuran gives the corresponding aromatized complex [Cp*Ir(L1H)Cl]BF4 ( 2 ). Both compounds are characterized spectroscopically and by X-ray crystallography. The protonation of 1 with acid is examined by 1H NMR and UV-vis spectra. The proton-responsive character of 1 is exploited for catalyzing α-alkylation of ketones and β-alkylation of secondary alcohols using primary alcohols as alkylating agents through hydrogen-borrowing methodology. Compound 1 is an effective catalyst for these reactions and exhibits a superior activity in comparison to a structurally similar iridium complex [Cp*Ir(L2)Cl]PF6 ( 3 ) lacking a proton-responsive pendant amide moiety. The catalytic alkylation is characterized by a wide substrate scope, low catalyst and base loadings, and a short reaction time. The catalytic efficacy of 1 is also demonstrated for the syntheses of quinoline and lactone derivatives via acceptorless dehydrogenation, and selective alkylation of two steroids, pregnenolone and testosterone. Detailed mechanistic investigations and DFT calculations substantiate the role of the proton-responsive ligand in the hydrogen-borrowing process. 相似文献
895.
Navjeet Kaur 《合成通讯》2018,48(14):1715-1738
This review gives an overview of utilization of ultrasound for the synthesis of various heterocyclic compounds. Ultrasonic irradiation has been considered as an efficient methodology in many organic syntheses. With ultrasonic assistance short reaction times, good selectivity and high yields are reported. The use of ultrasound irradiation in organic reactions has been increasing rapidly in recent years. 相似文献
896.
Journal of Solution Chemistry - Interactions of proteins with the surrounding solvent play an important role in their conformational stability and unfolding behavior of globular proteins. In order... 相似文献
897.
Gurmeet Kaur Manpreet Kaur Lakhvir Sharad Manisha Bansal 《Journal of heterocyclic chemistry》2020,57(1):225-237
Antibiotics such as norfloxacin and ciprofloxacin are used to treat numerous bacterial infections. The present research work involves the molecular prediction, synthesis, characterization and in vitro antimicrobial activities of molecular hybrids of norfloxacin and ciprofloxacin. First set of compounds involve the substitutions of various amines at third position of ciprofloxacin and norfloxacin. On the other hand, second set of molecular hybrids include the substitution of different amines at seventh position along with linker (─COCH2─). These synthesized compounds were identified by TLC technique and well characterized by various spectroscopic techniques such as IR, NMR, and ESI-MS. Molecular prediction of these newly synthesized compounds have been carried out using the SwissADME, ADMETLab software. Their cytotoxicity parameters have also been studied using Osiris software. It was observed that almost all these molecular hybrids suitable for their drug likeness properties. Further, these newly synthesized compounds were subjected to study their antimicrobial activities in vitro. The third substituted as well as most of seventh substituted molecular hybrids have shown 10-folds increase in their antibacterial activity as compared to the standard drug ciprofloxacin. Some of these compounds have also shown their potency when subjected to study their cytotoxicity test against Escherichia coli AB 1157, proficient to prepare damage in DNA. 相似文献
898.
899.
Dr. Mandeep Singh Ephrath Solel Prof. Ehud Keinan Dr. Ofer Reany 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(26):8848-8854
Previous calculations of anion binding with various bambusuril analogs predicted that the replacement of oxygen by nitrogen atoms to produce semiaza‐bambus[6]urils would award these new cavitands with multiple anion binding properties. This study validates the hypothesis by efficient synthesis, crystallography, thermogravimetric analysis and calorimetry. These unique host molecules are easily accessible from the corresponding semithio‐bambusurils in a one‐pot reaction, which converts a single anion receptor into a potential anion channel. Solid‐state structures exhibit simultaneous accommodation of three anions, linearly positioned within the cavity along the main symmetry axis. The ability to hold anions at a short distance of about 4 Å is reminiscent of natural chloride channels in E. coli, which exhibit similar distances between their adjacent anion binding sites. The calculated transition‐state energy for double‐anion movement through the channel suggests that although these host–guest complexes are thermodynamically stable they enjoy high kinetic flexibility to render them efficient anion channels. 相似文献
900.
The resistive switching characteristics of sputtered deposited molybdenum disulphide (MoS2) thin film has been investigated in Cu/MoS2/W2N stack configuration for Resistive Random Access Memory (ReRAM) application. The benefits of incorporating tungsten nitride (W2N) as a bottom electrode material were demonstrate by stability in operating voltages, good endurance (103 cycles) and long non-volatile retention (103?s) characteristics. Resistive switching properties in Cu/MoS2/W2N structure are induced by the formation/disruption of Cu conducting filaments in MoS2 thin film. Ohmic law and space charge limited current (SCLC) are observed as dominant conduction mechanism in low resistance state (LRS) and high resistance state (HRS) respectively. This study suggests the application of MoS2 thin films with W2N bottom electrode for next generation non-volatile ReRAM application. 相似文献