Results 71 to 80 of about 10,449 (207)

Estimation of drug-likeness properties of GC-MS separated bioactive compounds in rare medicinal Pleione maculata using molecular docking technique and SwissADME insilico tools [PDF]

Network Modeling Analysis in Health Informatics and Bioinformatics, 2020
Abstract The main aim of present paper is to determine bioactive compounds in Pleione maculata extracts using Gas chromatographic technique and to investigate their drug-likeness potential using molecular docking algorithm and ADME studies on the recent intractable disease for example; SARS-CoV-2. P.
openaire   +3 more sources

New Hydrazone Derivatives Featuring Isatin and Piperazine Moieties: Synthesis, Cytotoxicity Evaluation, and Molecular Modeling Studies

Journal of Applied Toxicology, EarlyView.
ABSTRACT In this study, ten novel compounds (IPH1–IPH10) were designed by integrating three pharmacophores (isatin, piperazine, and hydrazone) commonly found in the molecular structures of anticancer agents. The target molecules were obtained by the reaction of in‐house prepared 4‐(4‐(pyridin/pyrimidin‐2‐yl)piperazin‐1‐yl)benzohydrazide with various ...
Semiha Köprü, Münevver Baran, Miyase Gözde Gündüz, Şengül Dilem Doğan   +3 more
wiley   +1 more source

Development of an Efficient and Scalable Process for Preparing Timolol N‐Nitrosamine Impurities B, C, E, H, I, J, and Their ADMET Evaluation

Journal of Heterocyclic Chemistry, EarlyView.
N‐nitrosamine impurities (B, C, E, H, I, J) of timolol maleate are easily synthesized from diethyl malonate and 3,4‐dichloro‐1,2,5‐thiadiazole. Good yields and precise impurity profiling are made possible by the effective technique, which also ensures pharmaceutical safety and strengthens regulatory compliance.
Kottolla Sai Prasad, Chithaluri Sudhakar, Vijaya Krishna Ravi, Bijaya Kethan Sahoo   +3 more
wiley   +1 more source

COMPUTATIONAL ASSESSMENT OF THE ADME-TOX PROFILES AND HARMFUL EFFECTS OF THE MOST COMMON USED PHTHALATES ON THE HUMAN HEALTH [PDF]

, 2019
In this study, we consider 25 of the most commonly used phthalates and summarize the available data that support their effects on humans. For 15 of the 25 investigated phthalates (60%) there are no human hazard assessment data, neither from experimental ...
CRĂCIUN, Dana, DASCĂLU, Daniela, ISVORAN, Adriana   +2 more
core   +2 more sources

Gas Chromatography‐Mass Spectrometry‐Based Phytochemical Profiling and Bioactivity‐Guided Fractionation of Psidium guineense Stem Extracts: In Vitro and In Silico Insights Into Antioxidant, Antidiabetic and Antibacterial Potentials

Analytical Science Advances, Volume 7, Issue 1, June 2026.
ABSTRACT Psidium guineense (Myrtaceae) is traditionally used for various medicinal purposes, although its stem remains underexplored. This study provides the first integrated phytochemical, pharmacological and computational evaluation of the stem extracts to elucidate their antioxidant, antidiabetic and antibacterial potential.
Md. Jahid Hossain, Mst. Shagorika Shila, Muhammad Rashedul Islam, Jakir Ahmed Chowdhury   +3 more
wiley   +1 more source

In Silico Studies of Khellin and Related Furochromenes by Modified POM Analysis

Chemistry Proceedings
POM (Petra/Osiris/Molinspiration) analysis and related in silico tools are well-established methods used to evaluate the potential of molecules to become drug candidates by predicting their biological activity and calculating various physicochemical ...
Renata Gašparová
doaj   +1 more source

Bibliometric Analysis of Cubebenes and Related Sesquiterpenes: Natural Occurrence, Biosynthesis, Pharmacological Activities, and In‐Silico‐Based Future Therapeutic Potential

eFood, Volume 7, Issue 3, June 2026.
Cubebene‐related sesquiterpenes, found across diverse biological sources, exhibit promising pharmacological activities, including anti‐inflammatory, neuroprotective, and anticancer effects. This review highlights their molecular diversity, ADME profiles, and predicted multitarget interactions, underscoring their therapeutic relevance and potential in ...
Khadija Boualam, Ahmet B. Ortaakarsu, Sohaib Khatib, Mohamed A. Farag, Mansour Sobeh   +4 more
wiley   +1 more source

A New Insight Into Toxicity of Database Compounds from Ginger (Zingiber officinale) by Modelling Study [PDF]

Dengue haemorrhagic fever (DHF) is an infectious disease caused by the dengue virus. The dengue virus is transmitted through female mosquitoes, especially Aedes aegypti and Aedes albopictus. Indonesia is a dengue endemic country, and almost all provinces
Febrina, Mira, Frimayanti, Neni, Yuri Amalia, Annisa   +2 more
core   +2 more sources

Screening of Phytochemicals as Potential Inhibitors of Breast Cancer using Structure Based Multitargeted Molecular Docking Analysis

Phytomedicine Plus, 2022
Background: : Breast cancer being one of the most common cancers in women all around the world is a dominant cause of deaths occurring all around the globe.
Vikas Jha, Sakshi Devkar, Kunal Gharat, Sankalp Kasbe, Darpan Kaur Matharoo, Shalmali Pendse, Anjali Bhosale, Agraj Bhargava   +7 more
doaj   +1 more source

Cardioprotective effect of spirulina on cafeteria diet‐induced cardiac injury in silico and in vivo study

Journal of the Science of Food and Agriculture, Volume 106, Issue 8, Page 4720-4743, June 2026.
Abstract BACKGROUND Obesity is a major risk factor for cardiovascular disease, primarily due to its effects on lipid metabolism, oxidative stress, and inflammation. The aim of this study was to evaluate the effects of spirulina (SP) on cafeteria diet (CD)‐induced myocardial oxidative stress and inflammation using biochemical, histological, and in ...
Fatma Arrari, Mohamed‐Amine Jabri, Imen Hammami, Hichem Sebai   +3 more
wiley   +1 more source