In Silico Study of Entry Inhibitor from Moringa oleifera Bioactive Compounds against SARS-CoV-2 Infection

Abstract

Pterygospermin, Quercetin, Rutin, and β-amyrin which has an antiviral potential compounds against COVID 19 by inhibiting M pro and RdRp activity. [15][16][17][18] Besides all the compounds above, Oleic acid was most found at around 84% in M. Oleifera. 19 M. oleifera was the most appropriate candidate for an antiviral agent against SARS-CoV-2. The aim of this study was to screen bioactive compounds of Moringa oleifera and to identify the antiviral potential compounds toward SARS-CoV-2 through an entry inhibitor mechanism. METHODS Data mining of sampleThe bioactive compounds of M. oleifera which consist of anthraquinone, apigenin, aurantiamide acetate, benzyl isothiocyanate, chlorogenic acid, chrysin, dibutyl phthalate, ellagic acid, hesperidin, isorhoifolin, myricetin, pterygospermin, quercetin, rutin, and vitex. The bioactive compounds of M. oleifera were retrieved format from PubChem database (https://pubchem.ncbi.nlm.nih.gov/) in sdf format. 20 Protein modelingThe structure of M pro and RdRp as the target proteins which were not available in the RCSB PDB database was modeled based on their amino acid sequence. The NCBI (https://www.ncbi.nlm.nih.gov/) database was used to retrieve sequences of amino acids with fasta format. Furthermore, protein modeling is made through the SWISSMODEL site (https://swissmodel. expasy.org/). The selection of protein models was selected from several parameters such as QMQE value, QMEAN value, coverage value, local quality value, and comparison plot. In addition, the protein

Interaction of Isorhamnetin in Red Onion (Allium cepa) with Xanthine Dehydrogenase as Purine Metabolism

“…The results of this analysis can provide an understanding of how isorhamnetin interacts with xanthine dehydrogenase at the molecular level. Information on hydrogen bonding, polar bonding, non-polar bonding, and other interactions between the two molecules can help identify the regions involved in these interactions, providing insight into the mechanism of interaction and the potential influence of isorhamnetin on xanthine dehydrogenase function [30]- [33]. Table 1 shows the binding affinity and RMSD results of mini and 3an1 sterile proteins.…”

Hepatitis E Inhibited by Rosmarinic Acid Extract from Clove Plant (Syzygium Aromaricum) through Computational Analysis

“…Many previous studies have focused on in vitro or in vivo testing, while this research employs computational approaches to identify the potential of inhibitors without the need for complex laboratory testing. This computational approach offers advantages in accelerating the discovery process of new inhibitor potentials, thus serving as a strong initial foundation for the development of potential therapies for Hepatitis E. [44][45][46][47][48][49][50][51][52][53][54][55][56][57] Overall, this research provides new contributions to the development of therapies for Hepatitis E through computational approaches.…”

The potential active compounds of Jatropha multifida Linn. as an anti-COVID-19 mouthwash: In silico study

“…24 This result is consistent with previous research suggesting that quercetin may affect SARS-CoV-2 by interacting with 3CLPro, PLpro, and the S protein. 25 Apigenin 7-glucoside-4'-p-coumarate exhibits various antiviral activities both in vivo and in vitro; that is, it inhibits MPro SARS-CoV-2 , 26 against enterovirus 71 (EV71), human immunodeficiency virus (HIV), and adenovirus. Apigenin can inhibit foot and mouth disease virus (FMDV) infection replication.…”