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64. Zinc(II) derivatives of N, O containing Schiff bases: synthesis, characterization, computational and biological studies

Author

Batool, Saadia, Imtiaz-Ud-Din, Zafar, Anham, Athar, Muhammad, Mehmood, Mehwish, Tahir, Muhammad Nawaz, Haq, Ihsan-Ul, and Azam, Sayed Sikander

Abstract

Bidentate Schiff bases (I1–I9) are synthesized by condensation between substituted anilines, benzothiazoles, and 2-hydroxy aromatic aldehydes. The Zn(II) derivatives (1–9) are prepared by reacting the respective ligand and zinc acetate dihydrate in a 2:1 mole ratio in dry methanol using triethylamine as a base. They are characterized by FTIR, NMR, and single-crystal XRD techniques. The XRD data confirmed distorted tetrahedral molecular geometry for 6; the intermolecular interactions are investigated comprehensively by 3-D Hirschfeld surface analysis and 2-D fingerprint plots. The DFT studies for the compounds are conducted for geometrical and energy optimization by applying 3-21 G* and 6-311++G (d, p)/B3LYP basis sets. Molecular docking data show that ligands possess GOLD scores in the range 51.5–46.7, whereas 2 and 3 have shown good fitness score of 57.7 and 53.3, respectively, with a maximum score of 60.2 for 7. The antibacterial data for 7 shows zone of inhibition as 17.3 mm against Staphylococcus aureus and 16.3 mm against Staphylococcus epidermidis, whereas 2 exhibits maximum value of 15.6 mm against gram negative bacteria Escherichia coli. The maximum and comparable alpha amylase inhibition potential of 12.6 and 12.3% are found for 8 and 3, respectively.

Published
2023
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70. Architecture of IP Based Future Heterogeneous Mobile Network Using Network Discovery for Seamless Handoff

Author

Haq, Ihsan Ul, Yahya, Khawaja M., Irvine, James M., Jadoon, Tariq M., Hutchison, David, Series editor, Kanade, Takeo, Series editor, Kittler, Josef, Series editor, Kleinberg, Jon M., Series editor, Mattern, Friedemann, Series editor, Mitchell, John C., Series editor, Naor, Moni, Series editor, Nierstrasz, Oscar, Series editor, Pandu Rangan, C., Series editor, Steffen, Bernhard, Series editor, Sudan, Madhu, Series editor, Terzopoulos, Demetri, Series editor, Tygar, Doug, Series editor, Vardi, Moshe Y., Series editor, Weikum, Gerhard, Series editor, Hong, Choong Seon, editor, Tonouchi, Toshio, editor, Ma, Yan, editor, and Chao, Chi-Shih, editor

Published
2009
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71. Suppression of MAPK/NF‐kB and activation of Nrf2 signaling by Ajugarin‐I in EAE model of multiple sclerosis.

Author

Khan, Adnan, Shal, Bushra, Khan, Ashraf Ullah, Bibi, Tehmina, Zeeshan, Sara, Zahra, Syeda Saniya, Crews, Phillip, Haq, Ihsan ul, Din, Fakhar ud, Ali, Hussain, and Khan, Salman

Abstract

Multiple sclerosis (MS) is a debilitating neurodegenerative autoimmune disease of the central nervous system (CNS). The current study aimed to investigate the neuroprotective properties of Ajugarin‐I (Aju‐I) against the experimental autoimmune encephalomyelitis (EAE) model of MS and explored the underlying mechanism involved. The protective potential of Aju‐I was first confirmed against glutamate‐induced HT22 cells and hydrogen peroxide (H2O2)‐induced BV2 cells. Next, an EAE model has been established to investigate the mechanisms of MS and identify potential candidates for MS treatment. The behavioral results demonstrated that Aju‐I post‐immunization treatment markedly reduced the EAE‐associated clinical score, motor impairment, and neuropathic pain. Evans blue and fluorescein isothiocyanate extravasation in the brain were markedly reduced by Aju‐I. It effectively restored the EAE‐associated histopathological changes in the brain and spinal cord. It markedly attenuated EAE‐induced inflammation in the CNS by reducing the expression levels of p‐38/JNK/NF‐κB but increased the expression of IkB‐α. It suppressed oxidative stress by increasing the expression of Nrf2 but decreasing the expression of keap‐1. It suppressed EAE‐induced apoptosis in the CNS by regulating Bax/Bcl‐2 and Caspase‐3 expression. Taken together, this study suggests that Aju‐I treatment exhibits neuroprotective properties in the EAE model of MS via regulation of MAPK/NF‐κB, Nrf2/Keap‐1, and Bcl2/Bax signaling. [ABSTRACT FROM AUTHOR]

Published
2023
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82. Additional file 1 of Synthesis, crystal structure, Hirshfeld surface investigation and comparative DFT studies of ethyl 2-[2-(2-nitrobenzylidene)hydrazinyl]thiazole-4-carboxylate

Author

Haroon, Muhammad, Akhtar, Tashfeen, Yousuf, Muhammad, Tahir, Muhammad Nawaz, Rasheed, Lubna, Zahra, Syeda Saniya, Haq, Ihsan ul, and Ashfaq, Muhammad

Abstract

Additional file 1. Synthesis, crystal structure, Hirshfeld surface investigation and comparative DFT studies of ethyl 2-[2-(2-nitrobenzylidene)hydrazinyl]thiazole-4-carboxylate. Table S1. Comparison of the experimental and calculated vibrational wavenumbers (cm-1) of compound 1 in gas phase. Table S2. Experimental and theoretically calculated 1H NMR. Table S3. Experimental and theoretically calculated 13C NMR.

Published
2022
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95. Ameliorative Effect of Structurally Divergent Oleanane Triterpenoid, 3-Epifriedelinol from Ipomoea batatas against BPA-Induced Gonadotoxicity by Targeting PARP and NF-κB Signaling in Rats.

Author

Majid, Muhammad, Farhan, Anam, Baig, Muhammad Waleed, Khan, Muhammad Tariq, Kamal, Yousaf, Hassan, Syed Shams ul, Bungau, Simona, and Haq, Ihsan-ul

Subjects
SWEET potatoes, POLY(ADP-ribose) polymerase, SPRAGUE Dawley rats, CELL populations, RATS
Abstract

The pentacyclic triterpenoids (PTs) of plant origin are reputed to restrain prostate cancer (PCa) cell proliferation. This study aims to assess 3-epifriedelinol (EFD) isolated from aerial part of Ipomoea batatas against PCa and its potential mechanism, in vitro and in vivo. Molecular docking affirms good binding affinity of the compound with target proteins exhibiting binding energy of −7.9 Kcal/mol with BAX, −8.1 Kcal/mol (BCL-2), −1.9 Kcal/mol (NF-κB) and −8.5 Kcal/mol with P53. In the MTT assay, EFD treatment (3–50 µM) showed a significant (p < 0.05 and p < 0.01) dose and time dependent drop in the proliferative graph of DU145 and PC3, and an upsurge in apoptotic cell population. EFD displayed substantial IC50 against DU145 (32.32 ± 3.72 µM) and PC3 (35.22 ± 3.47 µM). According to Western blots, EFD administration significantly enhanced the cleavage of caspases and PARP, elevated BAX and P53 and decreased BCL-2 and NF-κB expression, thereby triggering apoptosis in PCa cells. When male Sprague Dawley rats were intoxicated with Bisphenol A (BPA), an apparent increase in prostate mass (0.478 ± 0.08 g) in comparison to control (0.385 ± 0.03 g) indicates prostatitis. Multidose treatment of EFD (10 mg/kg) significantly reduced prostate size (0.404 ± 0.05 g). EFD exhibited substantial curative potential in vivo, as hematological, hormonal and histopathological parameters have been significantly improved. Reduced peroxidation (TBARS), and suppression of inflammatory markers i.e., NO, IL-6 and TNF-α, signposts substantial antiinflammatory potential of the compound. Overall, EFD has shown better binding affinity with target molecules, acceptable ADMET profile, potent antiproliferative and apoptotic nature and significant reduction in inflamed prostate mass of rats. The present study demonstrates acceptable physicochemical and pharmacokinetic properties of the compound with excellent drugable nature, hence EFD in the form of standardized formulation can be developed as primary or adjuvant therapy against PCa and toxins-induced gonadotoxicity. [ABSTRACT FROM AUTHOR]

Published
2023
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