scholarly journals Investigation of Excellent ACE Inhibitor Agents from Scurrula atropurpure and Dendrophthoe pentandra for Anti-Hypertension

2021 ◽  
Vol 20 (3) ◽  
Author(s):  
Nour Athiroh Abdoes Sjakoer ◽  
Nurul Jadid Mubarakati ◽  
Ahmad Taufiq
Keyword(s):  
Molecular Docking ◽  
Bioactive Compounds ◽  
Ace Inhibitor ◽  
Herbal Medicines ◽  
Protein Database ◽  
Docking Analysis ◽  
Lipinski’S Rule ◽  
A Value ◽  
Bioactive Agents ◽  
Pass Online

The objective of this study was to investigate the bioactivity, toxicity, and interaction of the prepared bioactive compounds from Scurrula atropurpurea and Dendrophthoe pentandra with angiotensin-converting enzyme (ACE) macromolecule via an in-silico route. The bioactivity was investigated through Way2Drug PASS Online program. The drug-likeness property and human intestinal absorption of the bioactive compounds were evaluated through absorption, distribution, metabolism, and excretion (ADME) analysis. The interaction of bioactive compounds with ACE was examined via a molecular-specific docking analysis. The crystal structure of ACE was evaluated using the protein database 1086 chain A. The results elucidated that the prepared compounds exhibited potential bioactive agents for vasodilation, vasoprotective, and cardioprotective applications based on PASS analysis. The ADME analysis also revealed that the flavonol 3-O-D-glucoside did not violate any of the Lipinski's rule and had high gastrointestinal absorption. Furthermore, the results also suggested that the flavonol 3-O-D-glucoside of mistletoes had a harmless LD50 but was not recommended to be used for a long period. The molecular docking revealed that the flavonol 3-O-D-glucoside had the lowest binding energy with a value of −8.3 kcal.mol−1, suggesting the potential inhibitor for ACE. Generally, the toxicity and molecular docking analysis showed the compounds inhibited the ACE macromolecule with a series of flavonol > kaempferol > casticin > quercetin > quercitrin > isoquercitrin. Therefore, the S. atropurpurea and D. pentandra from Indonesian natural resources open new excellent potency for traditional herbal medicines, especially to treat hypertension. Keywords: ACE inhibitor, D. pentandra, hypertension, S. atropurpurea, traditional herbal

scholarly journals Investigating Drug Properties of Bioactive Compounds of Cymbopogon citratus by Absorption, Distribution, Metabolism, Excretion/Toxicity and Molecular Docking Analysis Against Apolipoprotein N-Acyl Transferase

2020 ◽  
pp. 80-86
Author(s):  
ABHISHEK BISWAL R ◽  
Riyaz Sharif S ◽  
Vivek Pazhamalai
Keyword(s):  
Molecular Docking ◽  
Organic Compounds ◽  
Bioactive Compounds ◽  
Natural Habitat ◽  
Ligand Docking ◽  
Cymbopogon Citratus ◽  
Physiochemical Properties ◽  
Docking Analysis ◽  
Discovery Studio ◽  
Docking Algorithm

Delivering a potential drug is a predominant challenge in medicinal chemistry.in this study, bio organic compounds of Cymbopogon citratus was screened by analysing physiochemical properties like solubility, permeability, efficacy, toxicity, and metabolic stability. The optimization of drug potential against virulent protein was calculated by using docking algorithm Autodock 4.2.3. Structure based ligand docking reveals that the compounds having better inhibition potential against virulent enzymes with insoluble and impermeable activities. The organic compounds of Cymbopogon citratus were screened using Lipinski rule of five and ADME/T prediction for drug likeliness. The structure based ligand docking was done between bioactive compounds of plant and virulent protein that cause diseases. The interaction was visualized using Discovery studio and was studies. The molecular docking of bioactive compounds resulted in better inhibition potential with controlled lipophilicity level, without causing toxicity that harms the natural habitat of humans. The compounds, 1,3,4-trimethyl -3cyclohexene-1-carboxaldehyde exhibit binding energy -4.70 Kcal/mol followed by β-myrcene – 4.35 Kcal/mol and Geraniol -4.35 Kcal/mol. Hence, structure based ligand docking and in silico ADME/T studies revealed that the compounds have better inhibition potential against Apolipoprotein by improving the prediction of drug compounds.

scholarly journals Molecular docking analysis of compounds from Lycopersicon esculentum with the insulin receptor to combat type 2 diabetes

2020 ◽  
Vol 16 (10) ◽  
pp. 748-752
Author(s):  
Anitha Roy ◽  
Keyword(s):  
Type 2 Diabetes ◽  
Molecular Docking ◽  
Lycopersicon Esculentum ◽  
Insulin Receptor ◽  
Bioactive Compounds ◽  
Insulin Receptors ◽  
Docking Analysis ◽  
Molecular Docking Analysis

It is known that tomato (Lycopersicon esculentum) contains bioactive compounds to combat type-2 diabetes. Therefore, it is of interest to document data from the molecular docking analysis of compounds from Lycopersicon esculentum with the insulin receptors to combat type-2 diabetes. We report the binding features of cinnamicacid, chlorogenicacid, gallicacid & glucoside with insulin receptors for further consideration.

scholarly journals Computational Evaluation of Bioactive Compounds from Colocasia affinis Schott as a Novel EGFR Inhibitor for Cancer Treatment

2021 ◽  
Vol 20 ◽  
pp. 117693512110492
Author(s):  
Toheeb A Balogun ◽  
Nureni Ipinloju ◽  
Olayemi T Abdullateef ◽  
Segun I Moses ◽  
Damilola A Omoboyowa ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Cancer Treatment ◽  
Bioactive Compounds ◽  
Density Functional ◽  
Somatic Mutations ◽  
Chemical Reactivity ◽  
Transmembrane Protein ◽  
Egfr Inhibitors ◽  
Her Family ◽  
Lipinski’S Rule

Introduction: Epidermal growth factor receptor (EGFR) is a transmembrane protein that belongs to the ErbB/HER-family of tyrosine kinase receptors. Somatic mutations and overexpression of EGFR have been reported to play a vital role in cancer cell development and progression, including cell proliferation, differentiation, angiogenesis, apoptosis, and metastatic spread. Hence, EGFR is an important therapeutic target for the treatment of various types of epithelial cancers. Somatic mutations have led to resistance to clinically approved synthetic EGFR inhibitors. Furthermore, synthetic EGFR inhibitors have been associated with several side effects. Thus, there is a need to develop novel EGFR inhibitors with an acceptable biosafety profile and high efficacy. Methods: Herein, we employed structural bioinformatics and theoretical chemistry techniques via molecular docking, molecular mechanics generalized Born surface area (MM-GBSA) calculation, density functional theory analysis (DFT), and pharmacokinetic study to identify novel EGFR inhibitors. Results: The stringent molecular docking and MM-GBSA calculations identified MET 793, LYS 745, PHE 723, ASP 855, ARG 411, and THR 854 as principal amino acid residues for EGFR-ligands interactions. Furthermore, Colocasia affinis Schott compounds exhibited higher binding energy and more stable interactions than the reference compound (gefitinib). DFT analysis also ascertains better bioactivity and chemical reactivity of C. affinis Schott with favorable intramolecular charge transfer between electron-donor and electron acceptor groups. The pharmacokinetic profile of C. affinis Schott bioactive compounds satisfies Lipinski’s rule of five assessment. Conclusion: Collectively, C. affinis Schott compounds demonstrated higher inhibitory potentials against EGFR and better pharmacological properties when compared with gefitinib. C. affinis Schott compounds are therefore suggested as promising therapeutic EGFR inhibitors for cancer treatment.

Characterization of regio- and stereo-selective sulfation of bufadienolides: exploring the mechanism and providing insight into the structure–sulfation relationship by experimentation and molecular docking analysis

RSC Advances ◽  
2016 ◽  
Vol 6 (7) ◽  
pp. 5774-5783 ◽  
Author(s):  
Jing Ning ◽  
Yonglei Cui ◽  
Chao Wang ◽  
Peipei Dong ◽  
Guangbo Ge ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Bioactive Compounds ◽  
Skin Secretion ◽  
Amphibian Skin ◽  
Docking Analysis ◽  
Major Class ◽  
Insight Into ◽  
Molecular Docking Analysis

Bufadienolides are a major class of bioactive compounds derived from amphibian skin secretion.

Screening and identification of potential tyrosinase inhibitors from Semen Oroxyli extract by ultrafiltration LC-MS and in silico molecular docking

2019 ◽  
Vol 57 (9) ◽  
pp. 838-846
Author(s):  
Xing-shuo Yin ◽  
Xue-qin Zhang ◽  
Jin-tuo Yin ◽  
De-zhi Kong ◽  
De-qiang Li
Keyword(s):  
Molecular Docking ◽  
Bioactive Compounds ◽  
Binding Mode ◽  
Binding Affinities ◽  
Docking Analysis ◽  
Screening And Identification ◽  
Peak Areas ◽  
Tyrosinase Inhibitors ◽  
Potential Inhibitors ◽  
In Silico Molecular Docking

Abstract There is an increasing interest in screening and developing natural tyrosinase inhibitors widely applied in medicinal and cosmetic products, as well as in the food industry. In this study, an approach by ultrafiltration LC-MS and molecular docking was used to screen and identify tyrosinase inhibitors from Semen Oroxyli extract. The samples were first incubated with the tyrosinase to select the optimal binding conditions including tyrosinase concentration, incubation time and the molecular weight of ultrafiltration membrane. By comparison of the chromatographic profiles of the extracts after ultrafiltration with activated and inactivated tyrosinase, the potential inhibitors were obtained and then identified by LC-MS. The relative binding affinities of the potential inhibitors were also calculated based on the decrease of peak areas of those. As a result, seven compounds were fished out as tyrosinase inhibitors by this assay. Among them, oroxin A and baicalein showed higher tyrosinase inhibitory than resveratrol as positive drug, and their binding mode with enzyme was further verified via the molecular docking analysis. The test results showed that the proposed method was a simple, rapid, effective, and reliable method for the discovery of natural bioactive compounds, and it can be extended to screen other bioactive compounds from traditional Chinese medicines.

scholarly journals Anti-diabetic drug discovery using bioactive compounds: Molecular docking insights

2021 ◽  
Vol 14 (3) ◽  
pp. 075-0178
Author(s):  
John Oluwafemi Teibo ◽  
Samuel Abidemi Bello ◽  
Oluwaseun Abraham Adebisi ◽  
Jeremiah Olorunjuwon Olugbami ◽  
Titilade Kehinde Ayandeyi
Keyword(s):  
Molecular Docking ◽  
Drug Discovery ◽  
Bioactive Compounds ◽  
Binding Free Energy ◽  
Tyrosine Phosphatase ◽  
Peroxisome Proliferator ◽  
Protein Database ◽  
Peroxisome Proliferator Activated Receptor ◽  
Starting Point ◽  
Ptp 1B

Diabetes mellitus is a metabolic disorder that has become a global health problem. About 500 million people were estimated to be living with diabetes in 2018 with about 20 million in Africa and 2 million cases in Nigeria. Bioactive compounds offer an advanced starting point in the search for highly specific and potent modulator of bimolecular function as well as novel drugs, which can be studied with more precision by using computer aided drug design (CADD). Molecular docking employed for predicting the interactions between receptor and ligands is an integral aspect in drug discovery. The main objective is to attain ligand-receptor complex with optimized conformation and with the intention of possessing less binding free energy. Several studies have used this method to explore the potency of bioactive compounds to predict better alternatives in the search for an anti-diabetic drug with very effective therapeutic role and minimal side effects. This has been carried out by using several compounds such as Quercetin, against endogenous targets such as Glycogen phosphorylase, Peroxisome Proliferator-activated Receptor (PPAR)-y, Glucokinase, Protein Tyrosine Phosphatase 1-beta (PTP-1B), GLUT4, etc. In Silico tools such as Protein Database (PDB), GenBank and softwares such as Autodock and modeller are of major importance to these studies. The paper seeks to examine bioactive compounds basically quercetin that have been successfully identified through molecular docking and their molecular targets as well as recent advances in the use of molecular docking in the novel discovery and explanation of mechanisms of actions of some bioactive compounds in anti-diabetic drug discovery.

scholarly journals Molecular Docking Studies of SARS-Cov-2 Mainprotease Potential Inhibitors

2020 ◽  
Author(s):  
Wiji Utami ◽  
Ika Nur Fitriani ◽  
H A Aziz ◽  
Tanti Tanti ◽  
Pugoh Santoso
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Lipinski’S Rule ◽  
Discovery Studio ◽  
Inflammatory Agent ◽  
Docking Calculation ◽  
Fields Of Study ◽  
Calculation Results ◽  
Pass Online ◽  
Potential Inhibitors

Abstract BACKGROUND : SARS-Cov-2 causes an coronavirus disease 2019 (COVID-19), and the vaccines or drugs of this disease have not been found to inhibit this replication of the virus. Researchers are engaged in all fields of study to discover new potential inhibitors. This study aimed to compute the binding energy (BE) and interactions between the new potential inhibitors and the SARS-Cov-2 Mainprotease (Mpro).METHODS: In this study, we docked between twenty-seven patented drugs and the Mpro receptor (PDB ID: 6W63). The molecular docking calculation was performed using AutoDock Tools 1.5.6. software. Moreover, the information about the biological activity of ligands was calculated using the PASS online server. The result of the calculation was then analyzed and visualized using Biovia Discovery Studio Visualizer. Further calculation, such as the ligand-protein interaction using STITCH database and Lipinski’s rule five were employed in this research.RESULTS: The molecular docking calculation results showed that nelfinavir was strongly bound to Mpro with BE of -9,51 kcal/mol, followed by lopinavir, vitamin D, ritonavir, and dexamethasone. From these ligands, we considered dexamethasone because this ligand works as an anti-inflammatory agent. CONCLUSIONS: Following the calculation, nelfinavir, lopinavir, and dexamethasone are proposed as a potential inhibitor of the Mpro receptor, but there is a need for further investigation.

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