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the current investigation, 109 known ERα inhibitors have been developed in the current research; pharmacophore modeling, Molecular docking, MM‐GBSA, and MD study have been performed to investigate the binding affinity of 9‐anilinoacridines with heterocyclic substitutes as selective ERα inhibitors for breast carcinoma. Pharmacophore model have been developed by Schrodinger suite 2019–2 phasemodule. To predict binding free energy of the ligands in complex with PDB and post docked energy minimization was performed by Prime, MM‐GB/SA module. The Induced fit docking studies were performed on the ligand modulated dynamic behaviour of the protein molecular dynamics study. A statistical substantial 3D ‐ QSAR design was created using the pharmacophore hypothesis. 109 known ERα inhibitors have been developed with pIC50 values between 4.0 and 6.0 and were used in ligand‐based pharmacophore modelling and 3D‐QSAR analysis. R2 (0.8294), Q2 (0.7~0.8), and F value (83.5) were used to statistically validate the developed five‐point hypothesis DHRRR1 employing a minimum square of four. Molecular dynamics simulations were run to comprehend the conformational changes and ligand stability at the protein active pocket. The predicted 3D‐QSAR model significantly correlated with experimentally reported in‐vitro antitumor activity. These in‐silico discoveries will help in the future search for potent ERα inhibitors with desirable pharmacophoric properties. [ABSTRACT FROM AUTHOR]

In the present work, phytoconstituents from Citrus limon are computationally tested against SARS‐CoV‐2 target protein such as Mpro ‐ (5R82.pdb), Spike ‐ (6YZ5.pdb) &RdRp ‐ (7BTF.pdb) for COVID‐19. Docking was done by glide model, QikProp was performed by in silico ADMET screening & Prime MM‐GB/SA modules were used to define binding energy. When compared with approved COVID‐19 drugs such as Remdesivir, Ritonavir, Lopinavir, and Hydroxychloroquine, plant‐based constituents such as Quercetin, Rutoside, Naringin, Eriocitrin, and Hesperidin. bind with significant G‐scores to the active SARS‐CoV‐2 place. The constituents Rutoside and Eriocitrin were studied in each MD simulation in 100 ns against 3 proteins 5R82.pdb, 6YZ5.pdb and 7BTF.pdb.We performed an assay with significant natural compounds from contacts and in silico results (Rutin, Eriocitrin, Naringin, Hesperidin) using 3CL protease assay kit (B.11529 Omicron variant). This kit contained 3CL inhibitor GC376 as Control. The IC50 value of the test compound was found to be Rutin −17.50 μM, Eriocitrin−37.91 μM, Naringin−39.58 μM, Hesperidine−140.20 μM, the standard inhibitory concentration of GC376 was 38.64 μM. The phytoconstituents showed important interactions with SARS‐CoV‐2 targets, and potential modifications could be beneficial for future development. [ABSTRACT FROM AUTHOR]

Our environment is getting effluent day by day due to modernization and industrialization which leads to more serious issues in recent years. Hydrogen energy is considered a green, clean, and sustainable alternative energy carrier. So, the present work is focused on the effective storing of hydrogen on metal hydride (MgH2) and natural clay nanotube (A-HNT) decorated conductive polymer (PANI) nanocomposite. A facile two-step synthesis was adopted for the preparation of B-MgH2/A-HNT/PANI nanocomposite. The structural, morphological, elemental, and specific surface area studies of the prepared B-MgH2/A-HNT/PANI nanocomposite confirm the presence of B-MgH2, A-HNT, and PANI. During ball milling, more defective sites were created at the surface of MgH2, A-HNT, and PANI and thereby more specific surface area (441.2 m2 g−1) in the case of B-MgH2/A-HNT/PANI nanocomposite. In contrast, the addition of PANI and A-HNT promotes quick disintegration of B-MgH2 at 252 °C instead of 352 °C which is authenticated by all-thermal analysis (Thermo Gravimetric Analysis (TGA), Differential Scanning Calorimetry (DSC), and Temperature-Programmed Desorption (TPD)). The amount of stored hydrogen (Sievert's-like hydrogenation setup) was found to be 7.9 wt% at 110 °C, and the binding energy of stored hydrogen lies in the recommended range (0.33–0.6 eV) of US-Department of Energy (US-DOE) 2025 targets. The prepared B-MgH2/A-HNT/PANI nanocomposite was utilized as a working electrode in the electrochemical hydrogen storage where 2498 mAh/g discharge capacity (corresponds to 7.5 wt% hydrogen storage capacity) was attained at 24th cycle of the discharging process. In addition, coulombic efficiency of 95.3%, capacitance retention of 79.8%, and superior corrosion resistance of 25.5 mA/cm2 were noticed for B-MgH2/A-HNT/PANI. The improved electrochemical activity of B-MgH2/A-HNT/PANI was attributed to the synergistic effect of A-HNT and PANI species in B-MgH2 towards charge transfer during the charging and discharging processes. Moreover, the hydrogen storage capacity of B-MgH2/A-HNT/PANI estimated using Sievert's-like hydrogen storage method is almost the same as in the electrochemical storage method. Hence, these characteristics authenticate that the prepared B-MgH2/A-HNT/PANI nanocomposite may serve as an excellent hydrogen storage medium for weakly chemisorbed hydrogens and as a working electrode to store hydrogens electrochemically for renewable energy storage applications. [ABSTRACT FROM AUTHOR]

This review summarized the current breakthroughs in the chemistry of acridines as anti-cancer agents, including new structural and biologically active acridine attributes. Acridine derivatives are a class of compounds that are being extensively researched as potential anti-cancer drugs. Acridines are well-known for their high cytotoxic activity; however, their clinical application is restricted or even excluded as a result of side effects. The photocytotoxicity of propyl acridine acts against leukaemia cell lines, with C1748 being a promising anti-tumour drug against UDP-UGT's. CK0403 is reported in breast cancer treatment and is more potent than CK0402 against estrogen receptor-negative HER2. Acridine platinum (Pt) complexes have shown specificity on the evaluated DNA sequences; 9-anilinoacridine core, which intercalates DNA, and a methyl triazene DNA-methylating moiety were also studied. Acridine thiourea gold and acridinone derivatives act against cell lines such as MDA-MB-231, SK-BR-3, and MCF-7. Benzimidazole acridine compounds demonstrated cytotoxic activity against Dual Topo and PARP-1. Quinacrine, thiazacridine, and azacridine are reported as anti-cancer agents, which have been reported in the previous decade and were addressed in this review article. [ABSTRACT FROM AUTHOR]

Human epidermal growth factor receptor-2 (HER2)is responsible for 20% of the breast cancer cases which mainly affect the female population is due to over expression of which is the dominant tyrosine kinase receptor. In general, 9-anilinoacridine derivativesplay an important role for antitumor due to their DNA-intercalating properties. Some novel 9-anilinoacridinessubstituted with chalcone moiety(1a-z) were designed and their HER2enzyme (PDB id-3PP0) inhibition activity was performed by molecular docking studies by using Glide module of Schrodinger suit 2019-4. Glide module of the Schrodinger suit, was used to perform docking studies and Prime-MMGBSA module was used for free binding energy calculations. Based on GLIDE score, we can determine the binding affinity of ligands (1az) towards HER2. Theinhibitory activity of ligands against HER2 was mainly due to the strong hydrophobic and hydrogen bonding interactions. Almost all the compounds 1a-z, have good binding affinity with Glide scores in the range of -5.4 to -9.69 when compared with the standard drugs CK0403(-4.105) and Tamoxifen (-3.78). From the results ofMM-GBSA binding calculations revealed that most of the potent inhibitors are more stable. From the results of in-silico studies, provide the strong evidence for valuable ligands fromchalcone substituted 9-anilinoacridines as potential HER2 inhibitors and the compounds, 1m,v,r,h,d,j with significant Glide scores may produce significant antibreast cancer activity for further development. [ABSTRACT FROM AUTHOR]

A cluster-based ionic liquid by partially replacing the portion ions liquid by partially replacing the proton ions of a heteropolyacid with a PEG-containing quaternary ammonium cation is reported. The liquid salt exhibits proton conductivity 4 orders of magnitude higher than that of its solid analogue and super-ionic behavior.