Investigating new drugs from marine seaweed metabolites for cervical cancer therapy by molecular dynamic modeling approach

SI Islam, SS Ahmed, S Mahfuj, G Das, MMI Tareq… - Scientific Reports, 2025 - nature.com
The etiology of cervical cancer in women is attributed to the continuous infection of the
human papillomavirus (HPV). The high costs and side effects of standard treatments and the …

High-throughput virtual screening of marine algae metabolites as high-affinity inhibitors of ISKNV major capsid protein: An analysis of in-silico models and DFT …

SI Islam, SS Ahmed, N Habib, MA Ferdous, S Sanjida… - Heliyon, 2023 - cell.com
Abstract Infectious Spleen and Kidney Necrosis Virus (ISKNV) is linked to severe infections
that cause significant financial losses in global aquaculture. ISKNV enters the host cell …

Screening of potential inhibitors of Leishmania major N-myristoyltransferase from Azadirachta indica phytochemicals for leishmaniasis drug discovery by molecular …

D Tewari, K Rawat, A Bisht, MAA Almoyad… - Journal of …, 2024 - Taylor & Francis
Leishmaniasis is one of the most neglected parasitic diseases worldwide. The toxicity of
current drugs used for its treatment is a major obstacle to their effectiveness, necessitating …

[PDF][PDF] Ligand-based virtual screening, quantum mechanics calculations, and normal mode analysis of phytochemical compounds targeting toll-interacting protein …

SI Islam, MN Singh, C Sonia, MA Ferdous, N Habib… - Toxicol Int, 2023 - researchgate.net
Abstract The Labeo rohita (Rohu) Toll interacting protein (Tollip) is ubiquitously expressed in
the kidneys, gills, spleen, liver, and blood. Tollip in L. rohita has higher eukaryotic structural …

[PDF][PDF] The Role of Quantum Mechanical Evaluation in Deciphering Reaction Mechanisms: SNAr Reactions of Dinitropyridines with Piperidine as Potential SARS-CoV …

S Olatunde - 2024 - researchgate.net
Quantum mechanical evaluation plays a pivotal role in understanding the reaction
mechanisms involved in chemical transformations, such as the nucleophilic aromatic …

[PDF][PDF] Mechanistic Insights into SARS-CoV-2 Main Drivers Using Computational Modeling and Quantum Mechanical Analysis of Dinitropyridine Reactions

A Hanjalic - 2024 - researchgate.net
The ongoing global pandemic caused by SARS-CoV-2 has necessitated the urgent
development of effective antiviral drugs. A promising approach for the discovery of novel …

[PDF][PDF] Mechanistic Insights into the SNAr Reaction of 2-Ethoxy-3, 5-Dinitropyridine and 2-Methoxy-3, 5-Dinitropyridine with Piperidine: Implications for SARS-CoV-2 …

S Olatunde - 2024 - researchgate.net
The development of effective inhibitors against SARS-CoV-2 remains a critical area of
research in combating the ongoing pandemic. This study investigates the mechanistic …

[PDF][PDF] Exploring Molecular Interactions in SARS-CoV-2 Main Drivers Using Quantum Mechanical Evaluation and Computational Modeling for Drug Discovery

S Olatunde - 2024 - researchgate.net
The COVID-19 pandemic, caused by SARS-CoV-2, has emphasized the urgent need for
effective therapeutic agents targeting the virus's key proteins, such as the main protease …

[PDF][PDF] Exploring Molecular Modeling in Drug Discovery: Reaction Mechanisms of Piperidine with 2-Ethoxy-3, 5-Dinitropyridine as SARS-CoV-2 Inhibitors

A Hanjalic - 2024 - researchgate.net
The COVID-19 pandemic has intensified the urgency for novel therapeutic strategies to
combat SARS-CoV-2. Molecular modeling and computational chemistry have emerged as …

[PDF][PDF] A Computational Study of the SNAr Reaction Mechanisms in 2-Ethoxy-3, 5-Dinitropyridine and 2-Methoxy-3, 5-Dinitropyridine with Piperidine: Toward …

A Iamnitchi - 2024 - researchgate.net
The rapid development of effective antiviral agents to combat SARS-CoV-2 remains a critical
goal in the ongoing global health crisis. In this study, we investigate the potential of …