High throughput virtual screening and validation of Plant-Based EGFR L858R kinase inhibitors against Non-Small cell lung Cancer: An integrated approach Utilizing GC–MS, network Pharmacology, Docking, and molecular dynamics

Saudi Pharmaceutical Journal, Год журнала: 2024, Номер 32(9), С. 102139 - 102139

Опубликована: Июль 6, 2024

Lung cancer ranks as the 2nd most common globally. It's prevalent in men and women. The prominent events EGFR-mutated non-small-cell lung (NSCLC) include emergence of L858R mutation within EGFR exon 21. Despite promising efficacy inhibitors managing cancer, development acquired resistance poses a significant hurdle. In current investigation, we focused on screening two phytochemicals, namely Dehydrocostus lactone Mokkolactone, derived from

Язык: Английский

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Design, Synthesis, and In Vitro and In Silico Biological Exploration of Novel Pyridine‐Embedded 1,3,4‐Oxadiazole Hybrids as Potential Antimicrobial Agents

Journal of Chemistry, Год журнала: 2025, Номер 2025(1)

Опубликована: Янв. 1, 2025

Antibiotic resistance represents a significant public health challenge in the current century. The β‐lactam antibiotics, together with carbapenems, are inactivated by zinc‐dependent bacterial enzymes called metallo‐β‐lactamases (MBLs). Presently there no clinically permitted MBL inhibitors, and to produce such drugs, it is indispensable comprehend their inhibitory action. We investigated an efficient synthesis of pyridine‐embedded 1,3,4‐oxadiazole hybrids (3a-c) antimicrobial activity against different microbial strains. compounds were characterized spectral techniques (viz., IR, NMR, mass). vitro antibacterial antifungal was also performed; displayed excellent activity. silico docking studies evaluated proteins New Delhi Metallo-Beta-lactamase-1 (NDM‐1) Mycobacterium tuberculosis enoyl reductase (INHA). All demonstrated binding affinity for docked proteins. Additionally, molecular dynamics disclosed (4a-c) .

Язык: Английский

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Synthesis of 8-methyl-2-phenylquinazolin-4(3H)-ones derived Schiff's bases: Spectroscopic properties, SAR, docking approaches and their anticancer and antimicrobial activity

Journal of Molecular Structure, Год журнала: 2024, Номер 1310, С. 138256 - 138256

Опубликована: Апрель 4, 2024

Язык: Английский

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Characterization of Urease Active Calcite-Producing Strain YX-3 Combined with the Whole Genome

Environmental Research, Год журнала: 2024, Номер 262, С. 119855 - 119855

Опубликована: Авг. 27, 2024

Язык: Английский

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The role of the sulfaguanidine molecular scaffold in drug design and development

Archiv der Pharmazie, Год журнала: 2024, Номер unknown

Опубликована: Дек. 10, 2024

Abstract Developing new molecular entities is one of the most emerging research areas in field Medicinal Chemistry. Over past few years, rigorous has been conducted on sulfaguanidine‐linked synthetic molecules because their promising potential several biological activities. Sulfaguanidine actively incorporated design anticancer, antimicrobial, antidiabetic, antiparkinsonian, anti‐inflammatory, and antiviral candidates. The construction these effective candidates adopted many chemical approaches. A number prepared compounds displayed results that merit further investigations for development medications. This review summarizes different strategies reported activities throughout 2020–2024.

Язык: Английский

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Novel coumarin-based acetohydrazide-1,2,3-triazole derivatives as urease enzyme inhibitors: synthesis, in vitro evaluation, and molecular dynamics simulation studies

Heliyon, Год журнала: 2024, Номер 11(1), С. e41321 - e41321

Опубликована: Дек. 18, 2024

Язык: Английский

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Synthesis, crystal structures and urease inhibition of nickel(II), copper(II), zinc(II) and molybdenum(VI) complexes derived from N,n’ -bis(4-bromosalicylidene)-1,3-propanediamine

Journal of Coordination Chemistry, Год журнала: 2024, Номер 77(9-10), С. 1103 - 1117

Опубликована: Май 18, 2024

Three new trinuclear complexes containing either nickel(II), copper(II) or zinc(II), [Ni3L2(NO3)2(CH3OH)2]·2CH3OH (1), [Cu3Br2L2] (2), [Zn3L2(NCS)2(CH3OH)2]·0.5CH3OH·0.5H2O (3), and a dioxidomolybdenum(VI) complex, [MoO2L] (4), have been prepared from the bis-Schiff base N,N'-bis(4-bromosalicylidene)-1,3-propanediamine (H2L) with various metal salts in methanol. The were characterized by elemental analysis, IR UV–Vis spectra. Molecular structures confirmed single crystal X-ray diffraction experiments. Ni ions 1 adopt an octahedral coordination environment, bridged phenolate oxygen nitrate ligands. Cu 2 are square pyramidal planar, Zn 3 octahedral. atoms donors. Mo ion 4 is Schiff ligand coordinates to through two O imino N Biological assays revealed that nickel copper effective urease inhibition.

Язык: Английский

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Jack bean urease inhibition by different root fractions of Cleome gynandra L – Kinetic mechanism and computational molecular modelling

Industrial Crops and Products, Год журнала: 2024, Номер 222, С. 119514 - 119514

Опубликована: Авг. 31, 2024

Язык: Английский

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