Thrombolytic Activity, Drug Likeness Property and ADME/T Analysis of Isolated Phytochemicals from Ginger (&amp;lt;i&amp;gt;Zingiber officinale&amp;lt;/i&amp;gt;) Using &amp;lt;i&amp;gt;In Silico&amp;lt;/i&amp;gt; Approaches

Hossain, Saddam; Sarkar, Bishajit; Prottoy, Md. Nazmul Islam; Araf, Yusha; Taniya, Masuma Afrin; Ullah, Md. Asad

doi:10.4236/mri.2019.83003

Cited by 18 publications

(7 citation statements)

References 32 publications

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“…XP G Score is generated in the IFD experiment, which is an empirical scoring function that estimates the ligand binding free energy. The lowest value of XP G Score is considered as the best value and is always appreciable [71, 72, 73, 74] . In the MM-GBSA study, based on the ΔG Bind score, XP G Score value and IFD score, coptisine can be considered as the best ligand molecule among the selected three ligands.…”

Section: Discussionmentioning

confidence: 99%

Computational Exploration of Phytochemicals as Potent Inhibitors of Acetylcholinesterase Enzyme in Alzheimer’s Disease

Sarkar

Prottoy

2020

Preprint

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Alzheimers disease (AD) is the most common type of age related dementia. Many hypotheses shed light on several reasons that lead to AD development. The cholinergic hypothesis describes that destruction of an essential neurotransmitter, acetylcholine by acetylcholinesterase (AChE) enzyme, leads to the AD onset. The hydrolysis of acetylcholine by excess amount of AChE decreases the amount of acetylcholine in the brain, thus interfering with the normal brain functions. Many anti- AChE agents can be used to treat AD by targeting AChE. In our study, 14 anti- AChE agents from plants: 1,8-cineol, berberine, carvacrol, cheilanthifoline, coptisine, estragole, harmaline, harmine, liriodenine, myrtenal, naringenin, protopine, scoulerine, stylopine were tested against AChE and compared with two controls: donepezil and galantamine, using different techniques of molecular docking. Molecular docking study was conducted for all the 14 selected ligands against AChE to identify the best three ligands among them. To determine the safety and efficacy of the three best ligands, a set of tests: the druglikeness property test, ADME/T test, PASS & P450 site of metabolism prediction, pharmacophore mapping and modelling and DFT calculations were performed. In our experiment, berberine, coptisine and naringenin were determined as the three ligands from the docking study. Further analysis of these 3 ligands showed coptisine as the most potent anti-AChE agent. The molecular dynamics simulation study showed quite results for the coptisine- AChE docked complex. Administration of berberine, coptisine and naringenin could be potential treatments for AD.

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Section: Discussionmentioning

confidence: 99%

Computational Exploration of Phytochemicals as Potent Inhibitors of Acetylcholinesterase Enzyme in Alzheimer’s Disease

Sarkar

Prottoy

2020

Preprint

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“…Application of in silico ADME/T test has gained attention of researchers over the last decade. In silico investigation of adsorption, distribution, metabolism and toxicity has enhanced the in-vitro ADME/T test and thus has reduced the time and cost along with increasing the success rate of drug discovery approach [51][52][53][54][55][56][57][58]. Blood brain barrier permeability becomes major concern when drugs target primarily the cells of central nervous system (CNS).…”

Section: Discussionmentioning

confidence: 99%

In SilicoInvestigations on Curcuminoids fromCurcuma longaas Positive Regulators of Wnt/β-catenin Signaling Pathway in Wound Healing

Reshad

Alam

Raihan

et al. 2020

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Curcuma longa (Turmeric) is a traditionally used herb in wound healing. The efficacy of fresh Turmeric paste to heal wound has already been investigated in multiple ethnobotanical studies.Wnt/β-catenin signaling pathway plays a significant role in wound healing and injury repair processes which has been evident in different in vitro studies. This study aims to analyze the potentiality of Curcuminoids (Curcumin I, Curcumin II and Curcumin III) from Curcuma longa to bind and enhance the activity of two intracellular signaling proteins-Casein Kinase-1 (CK1) and Glycogen Synthase Kinase-3β (GSK3B) involved in Wnt/β-catenin signaling pathway.Present study is largely based on computer-based molecular docking program which mimics the in vivo condition and works on specific algorithm to interpret the binding affinity and poses of a ligand molecule to a receptor. Curcumin I showed better affinity of binding with CK1 (-10.31Kcal/mol binding energy) and Curcumin II showed better binding affinity (-7.55 Kcal/mol binding energy) for GSK3B. Subsequently, Drug likeness property, ADME/Toxicity profile, Pharmacological activity and Site of metabolism of the Curcuminoids were also analyzed. All of the ligand molecules showed quite similar pharmacological properties.

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“…The greater the half-life of a drug, the longer the drug would stay in the body. For this reason, the half-life determines the doses of drugs (Hossain et al, 2019;Swierczewska et al, 2015;Smalling, 1996;Sarkar et al, 2020c). HERG is a protein in the heart muscle which mediates the rhythm of the heart.…”

Section: Discussionmentioning

confidence: 99%

In Silico Analysis of Some Phytochemicals as Potent Anti-tubercular Agents Targeting <em>Mycobacterium tuberculosis</em> RNA Polymerase and InhA Protein

Emran¹,

Rahman²,

Anika³

et al. 2020

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Tuberculosis (TB) is a contagious disease, caused by Mycobacterium tuberculosis (MTB) that has infected and killed a lot of people in the past. At present treatments against TB are available at a very low cost. Since these chemical drugs have many adverse effects on health, more attention is now given on the plant-derived phytochemicals as potential agents to fight against TB. In this study, 5 phytochemicals, 4-hydroxybenzaldehyde, benzoic acid, bergapten, psoralen, and p-hydroxybenzoic acid, are selected to test their potentiality, safety, and efficacy against two potential targets, the MTB RNA polymerase and enoyl-acyl carrier protein (ACP) reductase, the InhA protein, using various tools of in silico biology. The molecular docking experiment, drug-likeness property test, ADME/T-test, P450 SOM prediction, pharmacophore mapping, and modeling, solubility testing, DFT calculations, and PASS prediction study had confirmed that all the molecules had the good potentiality to inhibit the two targets. However, two agents, 4-hydroxybenzaldehyde and bergapten were considered as the best agents among the five selected agents and they also showed far better results than the two currently used drugs, that function in these pathways, rifampicin (MTB RNA polymerase) and isoniazid (InhA protein). These two agents can be used effectively to treat tuberculosis.

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Thrombolytic Activity, Drug Likeness Property and ADME/T Analysis of Isolated Phytochemicals from Ginger (<i>Zingiber officinale</i>) Using <i>In Silico</i> Approaches

Cited by 18 publications

References 32 publications

Computational Exploration of Phytochemicals as Potent Inhibitors of Acetylcholinesterase Enzyme in Alzheimer’s Disease

Computational Exploration of Phytochemicals as Potent Inhibitors of Acetylcholinesterase Enzyme in Alzheimer’s Disease

In SilicoInvestigations on Curcuminoids fromCurcuma longaas Positive Regulators of Wnt/β-catenin Signaling Pathway in Wound Healing

In Silico Analysis of Some Phytochemicals as Potent Anti-tubercular Agents Targeting <em>Mycobacterium tuberculosis</em> RNA Polymerase and InhA Protein

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