Potent Bioactive Compounds From Seaweed Waste to Combat Cancer Through Bioinformatics Investigation.

Autor:	Bharadwaj KK; Department of Bioengineering and Technology, Gauhati University, Guwahati, India., Ahmad I; Division of Computer Aided Drug Design, Department of Pharmaceutical Chemistry, R. C. Patel Institute of Pharmaceutical Education and Research, Shirpur, India., Pati S; NatNov Bioscience Private Limited, Balasore, India.; Skills Innovation & Academic Network (SIAN) Institute-Association for Biodiversity Conservation and Research, Balasore, India., Ghosh A; Microbiology Division, Department of Botany, Gauhati University, Guwahati, India., Sarkar T; Department of Food Processing Technology, Malda Polytechnic, West Bengal State Council of Technical Education, Govt. of West Bengal, Malda, India., Rabha B; Department of Bioengineering and Technology, Gauhati University, Guwahati, India., Patel H; Division of Computer Aided Drug Design, Department of Pharmaceutical Chemistry, R. C. Patel Institute of Pharmaceutical Education and Research, Shirpur, India., Baishya D; Department of Bioengineering and Technology, Gauhati University, Guwahati, India., Edinur HA; School of Health Sciences, Universiti Sains Malaysia, Kubang Kerian, Malaysia., Abdul Kari Z; Department of Agricultural Sciences, Faculty of Agro-Based Industry, Universiti Malaysia Kelantan, Kelantan, Malaysia., Ahmad Mohd Zain MR; Department of Orthopaedics, School of Medical Sciences, Universiti Sains Malaysia, Kubang, Malaysia., Wan Rosli WI; School of Health Sciences, Universiti Sains Malaysia, Kubang Kerian, Malaysia.; Nutrition Programme, School of Health Sciences, Universiti Sains Malaysia, Kubang Kerian, Malaysia.
Jazyk:	angličtina
Zdroj:	Frontiers in nutrition [Front Nutr] 2022 Apr 22; Vol. 9, pp. 889276. Date of Electronic Publication: 2022 Apr 22 (Print Publication: 2022).
DOI:	10.3389/fnut.2022.889276
Abstrakt:	The seaweed industries generate considerable amounts of waste that must be appropriately managed. This biomass from marine waste is a rich source of high-value bioactive compounds. Thus, this waste can be adequately utilized by recovering the compounds for therapeutic purposes. Histone deacetylases (HDACs) are key epigenetic regulators established as one of the most promising targets for cancer chemotherapy. In the present study, our objective is to find the HDAC 2 inhibitor. We performed top-down in silico methodologies to identify potential HDAC 2 inhibitors by screening compounds from edible seaweed waste. One hundred ninety-three ( n = 193) compounds from edible seaweeds were initially screened and filtered with drug-likeness properties using SwissADME. After that, the filtered compounds were followed to further evaluate their binding potential with HDAC 2 protein by using Glide high throughput virtual screening (HTVS), standard precision (SP), extra precision (XP), and quantum polarized ligand docking (QPLD). One compound with higher negative binding energy was selected, and to validate the binding mode and stability of the complex, molecular dynamics (MD) simulations using Desmond were performed. The complex-binding free energy calculation was performed using molecular mechanics-generalized born surface area (MM-GBSA) calculation. Post-MD simulation analyses such as PCA, DCCM, and free energy landscape were also evaluated. The quantum mechanical and electronic properties of the potential bioactive compounds were assessed using the density functional theory (DFT) study. These findings support the use of marine resources like edible seaweed waste for cancer drug development by using its bioactive compounds. The obtained results encourage further in vitro and in vivo research. Our in silico findings show that the compound has a high binding affinity for the catalytic site of the HDAC 2 protein and has drug-likeness properties, and can be utilized in drug development against cancer. Competing Interests: SP is employed by NatNov Bioscience Private Limited. The remaining authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest. (Copyright © 2022 Bharadwaj, Ahmad, Pati, Ghosh, Sarkar, Rabha, Patel, Baishya, Edinur, Abdul Kari, Ahmad Mohd Zain and Wan Rosli.)
Databáze:	MEDLINE
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