Computational Screening of Toxicity, Drug-like Molecule, and Bioactivity from Green Tea Phytochemical as Antiviral Candidate DOI Open Access

Priscilla Listiyani,

Santika Lusia Utami, Dora Dayu Rahma Turista

и другие.

SAINSTEK International Journal on Applied Science Advanced Technology and Informatics, Год журнала: 2022, Номер 1(02), С. 39 - 45

Опубликована: Дек. 27, 2022

Viruses are obligate intracellular parasites because they can infect cells and hijack the gene expression process in host for replication of viral genetic material. The mechanism life cycle is generally divided into three stages such as entry, genome replication, budding, release. Several viruses inhibit interferon signaling through JAK/STAT pathway human cytomegalovirus (HCMV), HIV-1, murine hepatitis virus (MHV), severe acute respiratory syndrome coronavirus (SARS-CoV-2), & vaccinia (VACV). Antiviral drugs be developed by studying how evade immune response, several have been discovered but most them synthetic compounds that produce use effect. Screening drug candidate carried out on a specific natural ingredient green tea used this study. Scientific evidence from an antiviral agent very little, study important it to screen potential computational approach. Green Tea phytochemical predicted based silico analysis. EGCG, ECG, EGC, EC, Catechin, drug-like molecules positive probabilities agents.

Язык: Английский

Insights into enzymatic hydrolysis: Exploring effects on antioxidant and functional properties of bioactive peptides from Chlorella proteins DOI Creative Commons
Pouria Gharehbeglou, Khashayar Sarabandi, Zahra Akbarbaglu

и другие.

Journal of Agriculture and Food Research, Год журнала: 2024, Номер 16, С. 101129 - 101129

Опубликована: Март 26, 2024

Chlorella protein hydrolysate (CPH) is highly valued for its content, solubility, and functionality. Our main aim to produce CPH via enzymatic hydrolysis using pepsin, alkaline, trypsin, pancreatic enzymes analyze amino acid composition, antioxidant activity, functional, physiological properties. After the extraction preparation of bioactive peptides (BAPs) derived from protein, they were enzymatically hydrolyzed mentioned enzymes, degree (DH) was evaluated. results showed that samples fabricated with trypsin alkaline had highest water-holding capacity (WHC) (3.8 g water/g dry matter) oil-holding (OHC) (5.7 oil/g matter), respectively. Enzymatic enzyme strongest radical scavenging activities DPPH (83.2%) ABTS (77.5%), Additionally, hydroxyl activity (HRSA) reducing power crude increased after hydrolysis. also metal-chelating activity. Based on these findings, it can be concluded has best potential in improving nutritional functional properties food ingredients products.

Язык: Английский

Процитировано

15

Antimicrobial potentials of Pandanus amaryllifolius Roxb.: Phytochemical profiling, antioxidant, and molecular docking studies DOI Creative Commons
Dwi Kusuma Wahyuni,

Gita Aqila Nuha,

Tope Gafar Atere

и другие.

PLoS ONE, Год журнала: 2024, Номер 19(8), С. e0305348 - e0305348

Опубликована: Авг. 14, 2024

The emergence of antimicrobial resistance has led to an urgent need for novel drugs. This study aimed determine the antioxidant and potentials in silico vitro Pandanus amaryllifolius Roxb. ethanolic extract. extracts were subjected gas chromatography-mass spectrometry (GC-MS) analysis identify compounds. In studies performed gain insights into possible mechanism action active compounds as antimicrobials. activities assessed using agar well diffusion method against Surabaya strain Escherichia coli Staphylococcus aureus . Antioxidant properties extract done DPPH (2,2-diphenyl-1-picryl-hydrazyl-hydrate) ABTS [2,2’-azino-bis (3-ethylbenzthiazoline-6-sulphonic acid)] inhibition assays. phytochemical screening revealed that high flavonoids polyphenols contents. GC-MS detected presence 52 bioactive substances, with n -hexadecanoic acid, 9, 12, 15-octadecatrienoic benzofuran 2,3-dihydro-. quinic neophytadiene major compound. Molecular docking showed these have a binding affinity towards target proteins, thereby inhibiting their activities. P exhibited IC 50 11.96 ± 4.01 μg/ml 26.18 7.44 ABTS. diameters zones (DIZ) percentage (PI) calculated varied every single pathogen 16.44 1.21mm/66.76 4.92% (50%) 21.22 0.11mm/82.49 3.91% E S (DIZ/PI) respectively. Overall, this provides information on responsible natural antimicrobe lays foundation further isolate characterize candidates.

Язык: Английский

Процитировано

10

In Silico Screening of Bioactive Compounds from Syzygium cumini L. and Moringa oleifera L. Against SARS-CoV-2 via Tetra Inhibitors DOI Open Access
Nur Sofiatul Aini, Viol Dhea Kharisma, Muhammad Hermawan Widyananda

и другие.

Pharmacognosy Journal, Год журнала: 2022, Номер 14(4), С. 267 - 272

Опубликована: Сен. 5, 2022

The global pandemic of COVID-19 has caused disastrous consequences for both humans and the economy. purpose this study was to determine potential juwet (Syzygium cumini L.) moringa (Moringa oleifera as inhibitors RBD spike, helicase, Mpro, RdRp activity SARS-CoV-2 with an in-silico approach. Samples were obtained from PubChem RSCB PDB databases. drug similarity analysis determined using Swiss ADME Lipinski rule five. Prediction antivirus probabilities is carried out PASS Online. Molecular screening performed by molecular docking PyRx. Visualization used PyMol Discovery Studio. bioactive compounds best antiviral had lowest affinity bonds target proteins against SARS-CoV-2. Results show that ellagic acid java plum myricetin have antivirals. However, more research required validate results these computational predictions.

Язык: Английский

Процитировано

39

Bioactive Compounds from Purslane (Portulaca oleracea L.) and Star Anise (Illicium verum Hook) as SARS-CoV-2 Antiviral Agent via Dual Inhibitor Mechanism: In Silico Approach DOI Open Access
Nur Sofiatul Aini, Viol Dhea Kharisma, Muhammad Hermawan Widyananda

и другие.

Pharmacognosy Journal, Год журнала: 2022, Номер 14(4), С. 352 - 357

Опубликована: Сен. 5, 2022

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) causes the COVID-19 pandemic that infects humans and attacks body's immune system. The purpose of study was to identify potential bioactive compounds in purslane (Portulaca oleracea L.) star anise (Illicium verum Hook) via a dual inhibitor mechanism against SARS-CoV-2 proteases with an silico approach. samples were obtained from PubChem RSCB PDB. Antivirus probability prediction performed on PASS Online. Virtual screening PyRx molecular docking. Visualization used by PyMol Discovery Studio. Compounds best antiviral are indicated low binding affinity value target proteins, namely TMPRSS2 PLpro. results showed luteolin has potential. However, further studies required validate this computational prediction.

Язык: Английский

Процитировано

36

Drug target screening for Rheumatoid Arthritis by Curcuma caesia through computational approach. DOI Creative Commons

Ankita Pati,

Mahendra Gaur, Abhinav Jauhari Ankit Sahu

и другие.

Current Plant Biology, Год журнала: 2025, Номер unknown, С. 100468 - 100468

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

1

Target specific inhibition of West Nile virus envelope glycoprotein and methyltransferase using phytocompounds: an in silico strategy leveraging molecular docking and dynamics simulation DOI Creative Commons

Shopnil Akash,

İmren Bayıl, Md. Anisur Rahman

и другие.

Frontiers in Microbiology, Год журнала: 2023, Номер 14

Опубликована: Июнь 28, 2023

Mosquitoes are the primary vector for West Nile virus, a flavivirus. The virus’s ability to infiltrate and establish itself in increasing numbers of nations has made it persistent threat public health worldwide. Despite widespread occurrence this potentially fatal disease, no effective treatment options currently on market. As result, there is an immediate need research development novel pharmaceuticals. To begin, molecular docking was performed two possible virus target proteins using panel twelve natural chemicals, including Apigenin, Resveratrol, Hesperetin, Fungisterol, Lucidone, Ganoderic acid, Curcumin, Kaempferol, Cholic Chlorogenic Pinocembrin, Sanguinarine. methyltransferase (PDB ID: 2OY0) binding affinities varied from −7.4 −8.3 kcal/mol, whereas envelope glycoprotein ranged −6.2 −8.1 kcal/mol 2I69). Second, substances with larger weights less likely be unhappy Lipinski rule. Hence, additional carried out without regard weight. In addition, compounds 01, 02, 03, 05, 06, 07, 08, 09, 10 11 more soluble water than compound 04 is. Besides, based maximum affinity, best three (Apigenin, Acid) been dynamic simulation (MDs) at 100 ns determine their stability. MDs data also reported that these mentioned molecules highly stable. Finally, advanced principal component analysis (PCA), dynamics cross-correlation matrices (DCCM) analysis, free energy cross correlation matrix theoretical study included established phytochemical as potential drug candidate. Research indicated aforementioned may tool battle against dangerous virus. This aims locate bioactive might used pharmaceutical.

Язык: Английский

Процитировано

17

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

Nala Mawaddani,

Ekris Sutiyanti,

Muhammad Hermawan Widyananda

и другие.

Pharmacognosy Journal, Год журнала: 2022, Номер 14(5), С. 565 - 574

Опубликована: Ноя. 1, 2022

The aim of this study is to screen the content bioactive compounds Moringa oleifera and identify its potential as an antiviral against COVID 19 through entry inhibitor mechanism using bioinformatics tools. sample was obtained from PubChem database. Amino acis sequences were NCBI. Protein modeling made SWISSMODEL site. target proteins for SARS-CoV-2 Mpro RdRp. protein-inhibitory interaction drug M. predicted by molecular docking with PyRx software. result shows that a candidate compound, especially quercetin. RFMS value both interactions between quercetion RdRp quercetin not higher than 1.05. This still needed further research prove prediction.

Язык: Английский

Процитировано

18

Prediction of drug-target binding affinity based on deep learning models DOI

Hao Zhang,

Xiaoqian Liu,

Wenya Cheng

и другие.

Computers in Biology and Medicine, Год журнала: 2024, Номер 174, С. 108435 - 108435

Опубликована: Апрель 8, 2024

Язык: Английский

Процитировано

4

Nano Transdermal Delivery Potential of Fucoidan from Sargassum sp. (Brown Algae) as Chemoprevention Agent for Breast Cancer Treatment DOI Open Access
Syeftyan Muhammad Ali Hamami,

Michelle Fai,

Ahmad Fariduddin Aththar

и другие.

Pharmacognosy Journal, Год журнала: 2023, Номер 14(6), С. 789 - 795

Опубликована: Янв. 9, 2023

Conventional chemotherapy substances are associated with mild to severe side effects that affect both healthy and cancer cells. It is presumed improve therapeutic efficacy in coexistence reducing chemotherapy’s effects. Fucoidan an anticancer bioactive compound derived from Sargassum sp. has low cytotoxic activity. The purpose of this study was explore the effectiveness activities fucoidan against breast then analyze suitability nano transdermal patch blueprint long-term research design as a chemoprevention agent chemotherapeutic management cancer. This performed through literature silico by imposing carbonic anhydrase IX (CA IX) marker hypoxia metastatic state results showed effectively induced apoptosis prevented metastasis cells Bcl-2, Bcl-w, bad pathways. Fucoidan, addition, predicted inhibit CA Glu4 Glu5, Leu7, Pro8, Asp6 residues. Therefore, delivery favored have local effect on site preparations using nanoparticle polymer. Further development treatment for suggested stages formulation optimization, optimum formula activity testing, patent filing, distribution health services.

Язык: Английский

Процитировано

9

Potential of umami molecules against SARS-CoV-2 (Omicron) S-RBD/hACE2 interaction: an in-silico study DOI
Zhiyong Cui, Shengnan Wang,

Yeling Xu

и другие.

Journal of Future Foods, Год журнала: 2024, Номер 5(3), С. 283 - 294

Опубликована: Сен. 24, 2024

Язык: Английский

Процитировано

3