Phytochemical Characterization of Pterocephalus frutescens with In-Silico Evaluation as Chemotherapeutic Medicine and Oral Pharmacokinetics Prediction Study DOI Creative Commons

Atef A. El‐Hela,

Marwa S. Abu Bakr, Mostafa M. Hegazy

et al.

Scientia Pharmaceutica, Journal Year: 2023, Volume and Issue: 91(1), P. 7 - 7

Published: Jan. 28, 2023

Virtual screening of the potential lead chemotherapeutic phytochemicals from medicinal plants has useful application in field in-silico modelling and computer-based drug design by orienting scoring ligands active binding site a target protein. The phytochemical investigation Pterocephalus frutescens extract n-butanol resulted isolation structure elucidation three iridoids four flavonoids which were identified as Geniposide (1), Geniposidic acid (2), Nepetanudoside C (3), Isovitexin (4), Luteolin-7-O-glucoside (5) Isoorientin (6) Orientin (7), respectively. Molecular docking studies used to compare energies isolated at biological cancer-relevant targets; namely, aromatase, carbonic anhydrase IX, fatty synthase, topoisomerase II-DNA complex. study concluded that compounds have promising cytotoxic activities, particular, (7) exhibited high affinities among sites enzymes; Aromatase (−8.73 Kcal/mol), Carbonic IX (−8.92 respectively, surpassing corresponding scores co-crystallized reference drugs these enzymes. Additionally, compounds, showed most outstanding Fatty Topisomerase complex with −6.82, −7.99 Kcal/mol, Finally, SwissADME online web tool predicted possessed acceptable oral bioavailability likeness characteristics.

Language: Английский

Ligand-Based Design on the Dog-Bone-Shaped BIBR1532 Pharmacophoric Features and Synthesis of Novel Analogues as Promising Telomerase Inhibitors with In Vitro and In Vivo Evaluations DOI
Ahmed A. Al‐Karmalawy, Mohamed S. Nafie, Moataz A. Shaldam

et al.

Journal of Medicinal Chemistry, Journal Year: 2022, Volume and Issue: 66(1), P. 777 - 792

Published: Dec. 16, 2022

Telomerase is an outstanding biological target for cancer treatment. BIBR1532 a non-nucleoside selective telomerase inhibitor; however, it experiences ineligible pharmacokinetics. Herein, we aimed to design new BIBR1532-based analogues as promising inhibitors. Therefore, two novel series of pyridazine-linked cyclopenta[b]thiophene (8a-f) and tetrahydro-1-benzothiophene (9a-f) were synthesized. A quantitative real-time polymerase chain reaction was utilized investigate the inhibitory activity candidates. Notably, 8e 9e exhibited best inhibition profiles. Moreover, showed strong antitumor effects against both MCF-7 A549 cell lines. The on cycle apoptosis measured. Besides, evaluated its in vivo using solid Ehrlich carcinoma. reduction tumor weight volume greater than doxorubicin. Also, molecular docking ADME studies performed. Finally, SAR study conducted gain further insights into different potentials upon variable structural modifications.

Language: Английский

Citations

43
Design and synthesis of novel benzoazoninone derivatives as potential CBSIs and apoptotic inducers: In Vitro, in Vivo, molecular docking, molecular dynamics, and SAR studies DOI
Mohamed M. Hammouda, Ayman Abo Elmaaty, Mohamed S. Nafie

et al.

Bioorganic Chemistry, Journal Year: 2022, Volume and Issue: 127, P. 105995 - 105995

Published: June 30, 2022

Language: Английский

Citations

38
Spectroscopic Characterization, Cyclic Voltammetry, Biological Investigations, MOE, and Gaussian Calculations of VO(II), Cu(II), and Cd(II) Heteroleptic Complexes DOI Creative Commons
Anwer G. Al-Harazie, Esam A. Gomaa, Rania Zaky

et al.

ACS Omega, Journal Year: 2023, Volume and Issue: 8(15), P. 13605 - 13625

Published: April 4, 2023

A novel hydrazone ligand (o-H2BMP) N-(benzo[d]thiazol-2-yl)-3-oxo-3-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)propanamide alongside its Cu(II), Cd(II), and VO(II) complexes were prepared structurally characterized via various spectroscopic analyses (Fourier transform infrared spectroscopy, UV-visible 1H/13C NMR liquid chromatography coupled to mass spectrometry, electron paramagnetic resonance spectroscopy) as well by elemental analysis, thermal gravimetry analysis/differential magnetic moment measurements. Powder X-ray diffraction analysis was also performed for the free metal determine crystallographic structures atomic spacing. It provided information on unit cell dimensions average crystallite size. Furthermore, geometric optimization computational studies carried out applying Gaussian (09) software based density-functional theory with B3LYP functional LANL2DZ/6-31+G(d,p) mixed basis set evaluate some distinct features such molecular electrostatic potential, EHOMO, ELUMO. Moreover, electrochemical measurements Cu(II) in absence/presence of chelating agent predict effect complexation interaction solution state study. As part biological examination, antioxidant antimicrobial assays conducted each compound individually, addition cytotoxicity evaluations MTT all isolated compared corresponding salts. The MOE (molecular operating environment) approach applied model interface between compounds proteins that expressed breast cancer at level.

Language: Английский

Citations

29
Metformin ameliorates doxorubicin-induced cardiotoxicity targeting HMGB1/TLR4/NLRP3 signaling pathway in mice DOI
Amany A. Alzokaky, Ahmed A. Al‐Karmalawy, Mohamed A. Saleh

et al.

Life Sciences, Journal Year: 2023, Volume and Issue: 316, P. 121390 - 121390

Published: Jan. 14, 2023

Language: Английский

Citations

24
Synthesis, toxicological and in silico evaluation of novel spiro pyrimidines against Culex pipiens L. referring to chitinase enzyme DOI Creative Commons
Eslam M. Abbass, Ali Kh. Khalil, Ahmed F. El‐Farargy

et al.

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Jan. 17, 2024

Abstract The exponential development of resistance to conventional chemical insecticides adds another important motive for the creation novel insecticidal active agents. One keys meeting this challenge is exploration classes molecules with different modes action. Herein, a series spiro pyrimidine derivatives was prepared using some green synthetic methodologies such as microwave irradiation, and sonication under ultrasound waves. Spiro aminonitrile 1 key starting material synthesis targets 2–9 by reaction carbon electrophiles nitrogen nucleophiles. structures all newly synthesized compounds were approved spectral data. toxicological efficiency biological impacts assessed against Culex pipiens L. larvae. toxicity showed remarkable variations C. Where, 3 , 4 2 most efficient LC 50 values 12.43, 16.29 21.73 µg/mL, respectively. While least potent compound an value 95.18 µg/mL. As well, other arranged according follows 5 > 7 6 9 8 . In addition, exhibited significant prolongation developmental duration greatly inhibited adult emergence. Moreover, many morphological deformities observed in stages. Furthermore, cytotoxicity effective normal human cells (WI-38) non-target organisms, where weak non-toxic effects. study binding affinity correlation between structure reactivity carried out molecular docking DFT calculations investigate their mode This shed light on promising larvicidal activity life cycle.

Language: Английский

Citations

8
Gold nanoparticles synthesized from soil-derived Streptomyces sp. ASM19: characterization, antimicrobial, anticancer potency targeted G2/M phase cell-cycle arrest, and in silico studies DOI Creative Commons
Sultan Aati, Hanan Y. Aati, Ahmed A. Hamed

et al.

RSC Advances, Journal Year: 2025, Volume and Issue: 15(5), P. 3954 - 3968

Published: Jan. 1, 2025

Gold nanoparticles (Au) have attracted considerable attention in the field of biomedicine recent years.

Language: Английский

Citations

1
A novel role of Nano selenium and sildenafil on streptozotocin-induced diabetic nephropathy in rats by modulation of inflammatory, oxidative, and apoptotic pathways DOI
Mona F. El-Azab, Ahmed A. Al‐Karmalawy, Samar A. Antar

et al.

Life Sciences, Journal Year: 2022, Volume and Issue: 303, P. 120691 - 120691

Published: June 4, 2022

Language: Английский

Citations

36
Ligand-based design, synthesis, computational insights, andin vitrostudies of novelN-(5-Nitrothiazol-2-yl)-carboxamido derivatives as potent inhibitors of SARS-CoV-2 main protease DOI Creative Commons
Mohamed Elagawany, Ayman Abo Elmaaty,

Ahmed Mostafa

et al.

Journal of Enzyme Inhibition and Medicinal Chemistry, Journal Year: 2022, Volume and Issue: 37(1), P. 2112 - 2132

Published: July 31, 2022

The global outbreak of the COVID-19 pandemic provokes scientists to make a prompt development new effective therapeutic interventions for battle against SARS-CoV-2. A series

Language: Английский

Citations

35
Investigating the possible mechanisms of pirfenidone to be targeted as a promising anti-inflammatory, anti-fibrotic, anti-oxidant, anti-apoptotic, anti-tumor, and/or anti-SARS-CoV-2 DOI
Samar A. Antar, Mohamed A. Saleh, Ahmed A. Al‐Karmalawy

et al.

Life Sciences, Journal Year: 2022, Volume and Issue: 309, P. 121048 - 121048

Published: Oct. 7, 2022

Language: Английский

Citations

34
Biological evaluation, docking studies, and in silico ADME prediction of some pyrimidine and pyridine derivatives as potential EGFR WT and EGFR T790M inhibitors DOI Creative Commons

Tarfah Al‐Warhi,

Ahmed A. Al‐Karmalawy, Ayman Abo Elmaaty

et al.

Journal of Enzyme Inhibition and Medicinal Chemistry, Journal Year: 2022, Volume and Issue: 38(1), P. 176 - 191

Published: Nov. 1, 2022

Herein, a set of pyridine and pyrimidine derivatives were assessed for their impact on the cell cycle apoptosis. Human breast cancer (MCF7), hepatocellular carcinoma (HEPG2), larynx (HEP2), lung (H460), colon cancers (HCT116 Caco2), hypopharyngeal (FADU), normal Vero lines used. Compounds 8 14 displayed outstanding effects investigated further tested antioxidant activity in MCF7, H460, FADU, HEP2, HEPG2, HCT116, Caco2, cells by measuring superoxide dismutase (SOD), malondialdehyde content (MDA), reduced glutathione (GSH), nitric oxide (NO) content. Besides, Annexin V-FITC apoptosis detection DNA index using HEPG-2 line established both compounds as well. Furthermore, EGFR kinase (Wild T790M) inhibitory activities, revealing eligible potential. Additionally, molecular docking, ADME, SAR studies carried out candidates.

Language: Английский

Citations

28