Marine-derived sea urchin compounds as potential anti-cancer drug candidate against colorectal cancer: In silico and in vitro studies

Molla, Mohammad Habibur Rahman; Aljahdali, Mohammed Othman

doi:10.1016/j.sjbs.2023.103748

Cited by 7 publications

(1 citation statement)

References 33 publications

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“…Iterative Threading Assembly Refinement (I-TASSER) for confirmation or prediction of the 3D structure of the anticipated protein. The C-score, TM-score value, and root mean square deviation (RMSD) of the top five models of that structure were then provided by the I-TASSER [20].…”

Section: Protein Structure Prediction Through Homology Modelingmentioning

confidence: 99%

Identification of natural antiviral drug candidates against Tilapia Lake Virus: Computational drug design approaches

Sumon,

Asseri,

Molla

et al. 2023

PLoS ONE

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Tilapia Lake Virus (TiLV) is a disease that affects tilapia fish, causing a high rate of sudden death at any stage in their life cycle. Unfortunately, there are currently no effective antiviral drugs or vaccines to prevent or control the progression of this disease. Researchers have discovered that the CRM1 protein plays a critical function in the development and spreading of animal viruses. By inhibiting CRM1, the virus’s spread in commercial fish farms can be suppressed. With this in mind, this study intended to identify potential antiviral drugs from two different tropical mangrove plants from tropical regions: Heritiera fomes and Ceriops candolleana. To identify promising compounds that target the CRM1 protein, a computer-aided drug discovery approach is employed containing molecular docking, ADME (absorption, distribution, metabolism and excretion) analysis, toxicity assessment as well as molecular dynamics (MD) simulation. To estimate binding affinities of all phytochemicals, molecular docking is used and the top three candidate compounds with the highest docking scores were selected, which are CID107876 (-8.3 Kcal/mol), CID12795736 (-8.2 Kcal/mol), and CID12303662 (-7.9 Kcal/mol). We also evaluated the ADME and toxicity properties of these compounds. Finally, MD simulation was conducted to analyze the stability of the protein-ligand complex structures and confirm the suitability of these compounds. The computational study demonstrated that the phytochemicals found in H. fomes and C. candolleana could potentially serve as important inhibitors of TiLV, offering practical utility. However, further in vivo investigations are necessary to investigate and potentially confirm the effectiveness of these compounds as antiviral drugs against the virus TiLV.

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Section: Protein Structure Prediction Through Homology Modelingmentioning

confidence: 99%