Navigating the chemical space and chemical multiverse of a unified Latin American natural product database: LANaPDB

A Gómez-García, DAA Jiménez, WJ Zamora… - Pharmaceuticals, 2023 - mdpi.com
The number of databases of natural products (NPs) has increased substantially. Latin
America is extraordinarily rich in biodiversity, enabling the identification of novel NPs, which …

Identification of potential biogenic chalcones against antibiotic resistant efflux pump (AcrB) via computational study

S Rathod, S Dey, S Pawar, R Dhavale… - Journal of …, 2024 - Taylor & Francis
The cases of bacterial multidrug resistance are increasing every year and becoming a
serious concern for human health. Multidrug efflux pumps are key players in the formation of …

2-Amino Thiazole Derivatives as Prospective Aurora Kinase Inhibitors against Breast Cancer: QSAR, ADMET Prediction, Molecular Docking, and Molecular Dynamic …

S Bathula, M Sankaranarayanan, B Malgija… - ACS …, 2023 - ACS Publications
The aurora kinase is a key enzyme that is implicated in tumor growth. Research revealed
that small molecules that target aurora kinase have beneficial effects as anticancer agents …

[HTML][HTML] In silico and pharmacokinetic assessment of echinocystic acid effectiveness in Alzheimer's disease like pathology

A Singh, C Vellapandian - Future Science OA, 2024 - ncbi.nlm.nih.gov
Aim: Alzheimer's disease causes dementia which impairs the cognitive domains.
Methodology: The pharmacokinetic characteristics and biological activity of echinocystic …

Latin American Natural Product Database (LANaPDB): An Update

A Gómez-García, DA Acuña Jiménez… - Journal of Chemical …, 2024 - ACS Publications
Natural product (NP) databases are crucial tools in computer-aided drug design (CADD).
Over the past decade, there has been a worldwide effort to assemble information regarding …

Graphene oxide and flavonoids as potential inhibitors of the spike protein of SARS-CoV-2 variants and interaction between ligands: A parallel study of molecular …

JV Schultz, MZ Tonel, MO Martins, SB Fagan - Structural Chemistry, 2023 - Springer
Nanocarriers allow the connection between biomolecules and other structures to enhance
the treatment efficacy, through the biomolecule's properties to an existing drug, or to allow a …

[HTML][HTML] Targeting XGHPRT enzyme to manage Helicobacter pylori induced gastric cancer: A multi-pronged machine learning, artificial intelligence and biophysics …

AB Alabbas - Saudi Journal of Biological Sciences, 2024 - Elsevier
Helicobacter pylori infects the stomach mucosa of over half of the global population and can
lead to gastric cancer. This pathogen has demonstrated resistance to many frequently …

Exploring the pharmacological and chemical aspects of pyrrolo-quinazoline derivatives in Adhatoda vasica

P Khandelwal, BD Wadhwani, RS Rao, D Mali, P Vyas… - Heliyon, 2024 - cell.com
Adhatoda or Justicia is one of the biggest and complex genera of the Acanthaceae family.
Adhatoda vasica is commonly known as 'Adosa'. It is an ayurvedic medicine with a medicinal …

High-throughput computational screening for identification of potential hits against bacterial Acriflavine resistance protein B (AcrB) efflux pump

S Rathod, S Dey, P Choudhari, D Mahuli… - Journal of …, 2024 - Taylor & Francis
Antibiotic resistance is a pressing global health challenge, driven in part by the remarkable
efflux capabilities of efflux pump in AcrB (Acriflavine Resistance Protein B) protein in Gram …

Virtual Screening of Artemisia annua Phytochemicals as Potential Inhibitors of SARS-CoV-2 Main Protease Enzyme

K Miandad, A Ullah, K Bashir, S Khan, SA Abideen… - Molecules, 2022 - mdpi.com
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a human coronaviruses
that emerged in China at Wuhan city, Hubei province during December 2019. Subsequently …