Integrated approach for studying bioactive compounds from Cladosporium spp. against estrogen receptor alpha as breast cancer drug target
S Anandan, HG Gowtham, CS Shivakumara… - Scientific Reports, 2022 - nature.com
Cladosporium spp. have been reported for their great diversity of secondary metabolites
which represent as a prominent base material for verifying the biological activities. Several …
which represent as a prominent base material for verifying the biological activities. Several …
Quantitative structure–toxicity relationship in bioactive molecules from a conceptual DFT perspective
The preclinical drug discovery stage often requires a large amount of costly and time-
consuming experiments using huge sets of chemical compounds. In the last few decades …
consuming experiments using huge sets of chemical compounds. In the last few decades …
Phytoconstituents of Withania somnifera unveiled Ashwagandhanolide as a potential drug targeting breast cancer: Investigations through computational, molecular …
HG Gowtham, M Murali, SB Singh, C Shivamallu… - Plos one, 2022 - journals.plos.org
Breast cancer is the second most common malignancy in females worldwide and poses a
great challenge that necessitates the identification of novel therapeutic agents from several …
great challenge that necessitates the identification of novel therapeutic agents from several …
Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT‐Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides
Abstract Homophymines A–E and A1–E1 are bioactive natural cyclodepsipeptides with a
complex molecular architecture. These molecules could have a potential use as …
complex molecular architecture. These molecules could have a potential use as …
Synthesis, computational pharmacokinetics report, conceptual DFT-based calculations and anti-acetylcholinesterase activity of hydroxyapatite nanoparticles derived …
Over the years, Alzheimer's disease (AD) treatments have been a major focus, culminating
in the identification of promising therapeutic targets. A herbal therapy approach has been …
in the identification of promising therapeutic targets. A herbal therapy approach has been …
Anticholinesterase activity of Areca Catechu: In Vitro and in silico green synthesis approach in search for therapeutic agents against Alzheimer's disease
S Pradeep, SC Prabhuswaminath, P Reddy… - Frontiers in …, 2022 - frontiersin.org
For many years, the primary focus has been on finding effective treatments for Alzheimer's
disease (AD), which has led to the identification of promising therapeutic targets. The …
disease (AD), which has led to the identification of promising therapeutic targets. The …
Investigation of antifungal properties of synthetic dimethyl-4-bromo-1-(substituted benzoyl) pyrrolo [1, 2-a] quinoline-2, 3-dicarboxylates analogues: Molecular docking …
V Uppar, S Chandrashekharappa, C Shivamallu, SP… - Molecules, 2021 - mdpi.com
Candida albicans, an opportunistic fungal pathogen, frequently colonizes immune-
compromised patients and causes mild to severe systemic reactions. Only few antifungal …
compromised patients and causes mild to severe systemic reactions. Only few antifungal …
Chloroquine and hydroxychloroquine interact differently with ACE2 domains reported to bind with the coronavirus spike protein: mediation by ACE2 polymorphism
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection inducing
coronavirus disease 2019 (COVID-19) is still an ongoing challenge. To date, more than 95.4 …
coronavirus disease 2019 (COVID-19) is still an ongoing challenge. To date, more than 95.4 …
In silico pharmacokinetics, ADMET study and conceptual DFT analysis of two plant cyclopeptides isolated from rosaceae as a computational Peptidology approach
This research presents the outcomes of a computational determination of the chemical
reactivity and bioactivity properties of two plant cyclopeptides isolated from Rosaceae …
reactivity and bioactivity properties of two plant cyclopeptides isolated from Rosaceae …
The use of global and local reactivity descriptors of conceptual DFT to describe toxicity of benzoic acid derivatives
C Ramírez-Martínez, LA Zárate-Hernández… - Computational and …, 2023 - Elsevier
The present study explores the use of global and local quantum reactivity descriptors and
conceptual density functional theory (cDFT), as well as descriptors of atomic-quantum …
conceptual density functional theory (cDFT), as well as descriptors of atomic-quantum …