Bis-indole alkaloid caulerpin from a new sourceSargassum platycarpum: isolation, characterization,in vitroanticancer activity, binding with nucleobases by DFT calculations and MD simulation

The inhibitory effect of some natural bioactive compounds against SARS-CoV-2 main protease: insights from molecular docking analysis and molecular dynamic simulation

“…The results indicate that these studied compounds are non-substrate and non-inhibitor of CYP enzymes. [13,60] In terms of AMES toxicity, all studied compounds were observed to be non-toxic. Carcinogenicity model indicated non-Carcinogenic nature of all studied compounds.…”

“…[9,10] Caulerpin, the low toxic bisindole alkaloid is a more common compound of the genus Caulerpa of green macroalgae and it was isolated from Caulerpa racemosa, [11] red alga Chondria armata, [12] and brown alga Sargassum platycarpum. [13] Caulerpin has various pharmacological properties and effective biological activities such as antitumor, anti-diabetic, anticancer, anti-larvicidal, anticorrosion, antitubercular, antimicrobial, spasmolytic, antinociceptive, plant growth regulatorory activity, and anti-inflammatory. [13,14] Caulerpin exhibited antiviral activities against Chikungunya virus [15] and herpes simplex virus type 1.…”

“…[13] Caulerpin has various pharmacological properties and effective biological activities such as antitumor, anti-diabetic, anticancer, anti-larvicidal, anticorrosion, antitubercular, antimicrobial, spasmolytic, antinociceptive, plant growth regulatorory activity, and anti-inflammatory. [13,14] Caulerpin exhibited antiviral activities against Chikungunya virus [15] and herpes simplex virus type 1. [16] Also, caulerpin showed good inhibition activity against Alzheimer's disease.…”

“…Caulerpa racemosa [11] Chondria armata [12] Sargassum platycarpum [13] Antitumor, anti-diabetic, anticancer, antilarvicidal, anticorrosion, anti-herpes, antitubercular, antimicrobial, cytotoxic, antiviral, spasmolytic, antinociceptive, anti-Alzheimer's disease, plant growth regulatorory activity and anti-inflammatory activities [13][14][15][16][17] Lipinski's rule and pass ADME property. Finally, molecular dynamic (MD) simulation confirmed that the complex formed between caulerpin and 6LU7 is stable in water explicit and had no major effect on the flexibility of the protein throughout the simulations and provided a suitable basis for our study.…”

Combination and tricombination therapy to destabilize the structural integrity of COVID-19 by some bioactive compounds with antiviral drugs: insights from molecular docking study

“…The World Health Organization (WHO) evaluated that about 80% of people use natural compounds in the treatment field of different diseases [7]. Essentially, natural compounds have various and effective biological activities such as antimicrobial, anticancer, anti-inflammatory, and anti-diabetic [8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26]. In this work, we study the inhibitory effect of some bioactive compounds obtained from natural sources against SARS-CoV-2-3CLpro (6LU7), SARS-CoV-2 spike protein (6VYB), and a host target human angiotensin-converting enzyme 2 (ACE2) receptor (1R42) by molecular docking analysis, where we can identify the favorable molecules from all studied compounds for COVID-19 treatment and compare them to proposed drugs like chloroquine, azithromycin, simeprevir, baloxavir, hydroxychloroquine, favipiravir, and lopinavir.…”