Luteolin and abyssinone II as potential inhibitors of SARS-CoV-2: An in silico molecular modeling approach in battling the COVID-19 outbreak

MMAK Shawan, SK Halder, MA Hasan - Bulletin of the National Research …, 2021 - Springer
Background At present, the entire world is in a war against COVID-19 pandemic which has
gradually led us toward a more compromised “new normal” life. SARS-CoV-2, the …

Structural modelling and in silico pharmacology of β-carboline alkaloids as potent 5-HT1A receptor antagonists and reuptake inhibitors

YO Ayipo, WA Alananzeh, I Ahmad… - Journal of …, 2023 - Taylor & Francis
Abstract Serotonin (5-HT) antagonists and reuptake inhibitors (SARIs) are atypical
antidepressants for managing major depressive disorder. They are oftentimes applied as …

QSAR, docking and pharmacokinetic studies of 2, 4-diphenyl indenol [1, 2-B] pyridinol derivatives targeting breast cancer receptors

AS Isa, A Uzairu, UM Umar, MT Ibrahim… - Journal of Chemistry …, 2024 - jchemlett.com
This study presents a computational approach for designing potent compounds against
breast cancer. A robust quantitative structure-activity relationship (QSAR) model, developed …

Phytochemdb: a platform for virtual screening and computer-aided drug designing

S Mahmud, GK Paul, S Biswas, T Kazi, S Mahbub… - Database, 2022 - academic.oup.com
The phytochemicals of medicinal plants are regarded as a rich source of diverse chemical
spaces that have been used as supplements and alternative medicines in the millennium …

[HTML][HTML] New flavone-based arylamides as potential V600E-BRAF inhibitors: Molecular docking, DFT, and pharmacokinetic properties

AB Umar, A Uzairu - Journal of Taibah University Medical Sciences, 2023 - Elsevier
BRAF is a protein kinase that plays a vital role in MAPK signaling pathways. V600E-BRAF is
the most well-known mutation in BRAF; it was found in 8% of all the cancers, such as …

In silico design and pharmacokinetics investigation of some novel hepatitis C virus NS5B inhibitors: pharmacoinformatics approach

S Ejeh, A Uzairu, GA Shallangwa, SE Abechi… - Bulletin of the National …, 2022 - Springer
Abstract Background Hepatitis C virus (HCV) is a contagious disease that damages the liver
over time, eventually leading to cirrhosis and death. Chronic HCV infection is regarded as a …

Computational insight to design new potential hepatitis C virus NS5B polymerase inhibitors with drug-likeness and pharmacokinetic ADMET parameters predictions

S Ejeh, A Uzairu, GA Shallangwa… - Future Journal of …, 2021 - Springer
Abstract Background Hepatitis C virus (HCV) is considered a worldwide health problem
since it affects over 3% of the population and causes 300,000 fatalities per year. Chronic …

Exploring compound suitability and employing DFT calculations, molecular docking, and dynamics simulation to investigate potent compounds from podophyllum …

S Mande, L Repudi, S Goswami, PK Nallasivan… - Bulletin of the National …, 2024 - Springer
Background Breast cancer, one of the most often diagnosed malignancies worldwide,
continues to take countless women's lives. Its treatment usually involves targeting the human …

Cheminformatics study of some indole compounds through QSAR modeling, ADME prediction, molecular docking, and molecular dynamic simulation to identify novel …

S Ejeh, A Uzairu, GA Shallangwa, SE Abechi… - Journal of the Indian …, 2023 - Elsevier
The hepatitis C virus is a viral disease that causes cirrhosis and hepatocellular carcinoma in
the liver. Since the virus's discovery, significant therapeutic advances have been made …

In silico design, drug-likeness and ADMET properties estimation of some substituted thienopyrimidines as HCV NS3/4A protease inhibitors

S Ejeh, A Uzairu, GA Shallangwa, SE Abechi - Chemistry Africa, 2021 - Springer
In this study, we established a QSAR model for studying the antiviral activity of substituted
thienopyrimidines derivatives as HCV NS3/4A protease inhibitors. We engaged in random …