The ADME properties and drug-likeness of several polyamine derivatives containing dimeric phthalimide, quinoline, cinnoline and chromone moieties with three different polyamines: 1,4-bis(3-aninopropyl)piperazine, 4,9-dioxa-1,12-dodecanediamine and 3,3-diamino-N-methyldipropylamine as linkers were presented. These compounds are structurally related to DNA bisintercalators, a group of agents with anti-cancer activity. Their biological properties were previously assessed in vitio in a highly aggressive melanoma cell line A375. Current studies evaluate their potential to be qualified as drugs by performing in silico ADME screening. The research is carried out using Discovery Studio 3.0 ADMET protocol obtained from Accelrys and might be useful for further developing and optimization of potential anticancer drugs.
Download full-text PDF |
Source |
|---|
Publication Analysis
Top Keywords
Similar Publications
β-pinene ameliorates ICV-STZ induced Alzheimer's pathology via antioxidant, anticholinesterase, and mitochondrial protective effects: In-silico and in-vivo studies.
Eur J Pharmacol
January 2025
Department of Pharmacy, Lloyd Institute of Management and Technology, Plot No.-11, Knowledge Park-II, Greater Noida, Uttar Pradesh, India-201306.
Introduction: Alzheimer's disease (AD) is a leading cause of dementia, characterized by progressive neurodegeneration and cognitive dysfunction. The disease aetiology is closely associated with proteinopathies, mitochondrial abnormalities, and elevated ROS generation, which are some of the primary markers for AD brains.
Objectives: The current research was intended to elucidate the chemical interaction of β-pinene against potential targets and evaluate its neuroprotective potential in ICV-STZ-induced sAD.
Integrated in silico and in vitro exploration of the anti-VEGFR-2 activities of a semisynthetic xanthine alkaloid inhibiting breast cancer.
PLoS One
January 2025
Pharmaceutical Medicinal Chemistry & Drug Design Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo, Egypt.
This study presents T-1-NBAB, a new compound derived from the natural xanthine alkaloid theobromine, aimed at inhibiting VEGFR-2, a crucial protein in angiogenesis. T-1-NBAB's potential to interacts with and inhibit the VEGFR-2 was indicated using in silico techniques like molecular docking, MD simulations, MM-GBSA, PLIP, essential dynamics, and bi-dimensional projection experiments. DFT experiments was utilized also to study the structural and electrostatic properties of T-1-NBAB.
View Article and Find Full Text PDFComputational identification of novel natural inhibitors against triple mutant DNA gyrase A in fluoroquinolone-resistant Typhimurium.
Biochem Biophys Rep
March 2025
Department of Integrative Biology, School of Biosciences and Technology, Vellore Institute of Technology (VIT), Vellore, 632014, Tamil Nadu, India.
The rising resistance to fluoroquinolones in Typhimurium poses a significant global health challenge. This computational research addresses the pressing need for new therapeutic drugs by utilizing various computational tools to identify potential natural compounds that can inhibit the triple mutant DNA gyrase subunit A enzyme, which is crucial in fluoroquinolone resistance. Initially, the three-dimensional structure of the wild-type DNA gyrase A protein was modeled using homology modeling, and followed by mutagenesis to create the clinically relevant triple mutant (SER83PHE, ASP87GLY, ALA119SER) DNA gyrase A protein structure.
View Article and Find Full Text PDFUnveiling the biological activities of Heliotropium indicum L. plant extracts: anti-inflammatory activities, GC-MS analysis, and in-silico molecular docking.
Sci Rep
January 2025
Department of Pharmacy, Faculty of Science, University of Rajshahi, Rajshahi, 6205, Bangladesh.
Heliotropium indicum is well-known for its diverse medicinal properties, traditionally utilized to treat ailments such as diabetes, obesity, bacterial infections, inflammation, and diarrhea. This study aims to explore the anti-inflammatory effects of the extract using in vitro methods and to assess its drug-likeness potential using docking, PASS and ADME. Fractionations of crude methanol extract (CME) were undertaken in n-hexane (NHF), chloroform (CHF), and ethyl acetate (EAF).
View Article and Find Full Text PDFAnti-inflammatory activity of essential oil from medicinal plants: An insight into molecular mechanism, in-silico studies and signaling pathways.
Phytomedicine
January 2025
Centre for Industrial Biotechnology Research, Siksha 'O' Anusandhan Deemed to be University, Campus 2, Kalinganagar, Bhubaneswar-751003, Odisha, India. Electronic address:
Background: Medicinal plants have historically been the cornerstone of treatment for a myriad of ailments. With modern pharmacology, many contemporary drugs have been derived from traditional medicine practices. Essential oils from these plants, known for their anti-inflammatory capabilities, have played a significant role in treating conditions such as cardiovascular and inflammatory skin diseases, as well as joint inflammation.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!