Molecular Docking Studies of Curcuma Longa and Aloe Vera for Their Potential Anticancer Effects

Tripathi, Parul; Siddiqui, Saad Sabir; Sharma, Anju; Johri, Parul; Singh, Aditi

doi:10.22159/ajpcr.2018.v11i4.23995

Cited by 5 publications

(1 citation statement)

References 10 publications

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“…The findings reveal a novel in silico method for designing pharmacological leads at the hydrophobic centre of the ligandprotein interphase. Based on the chemical environment at the ligand, target, and targetligand interphase, weak hydrogen bonds can be broken and substituted for another type of bond [13].…”

Section: Resultsmentioning

confidence: 99%

In silico Molecular Docking of Anthraquinone Identified from Boerhavia diffusa Linn against Bax and Bcl-2 Gene

Kanagavalli¹,

Deboral²,

Lakshmipriya

et al. 2021

JPRI

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In today's medical environment, natural products have made a substantial contribution to the therapeutic approach in the treatment of diseases ranging from the simple to the complex. The old or traditional approach of standardization in medicinal plant research is a time-consuming, costly, and to some extent antiquated process. As a result, a computational technique that includes an in silico molecular docking simulation study has become an important tool for drug development, standardisation, and screening of phytochemicals. To investigate the cardioprotective research and the interaction of the strong chemical against Bax and Bcl-2 cardiomyocyte gene, docking was conducted using multiple Protein Data Bank files (3EOO, 3D2U, 2I42, and 3D2Y). The Anthraquinone has shown more potent interaction with apoptotic regulators Bcl-2 and Bax genes by showing good binding energy. The study also evident that Anthraquinone (UBA) was an ideal drug agent with better drug likeliness. Further, the compound can be used as therapeutic molecule for myocardial infarction. However, the results are preliminary and experimental evaluation will be carried out in near future.

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Section: Resultsmentioning

confidence: 99%

In silico Molecular Docking of Anthraquinone Identified from Boerhavia diffusa Linn against Bax and Bcl-2 Gene

Kanagavalli¹,

Deboral²,

Lakshmipriya

et al. 2021

JPRI

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Synthesis, spectroscopic and molecular docking studies of novel 10-heterylazo-9-anthrone derivatives as potential antimicrobial and anticancer agents

Dardeer

Assran

Al‐Hussain

et al. 2021

Journal of Molecular Structure

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Molecular docking studies of phytocompounds of Rheum emodi Wall with proteins responsible for antibiotic resistance in bacterial and fungal pathogens: in silico approach to enhance the bio-availability of antibiotics

Rolta

Salaria

Kumar

et al. 2020

Journal of Biomolecular Structure and Dynamics

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Rheum emodi Wall. (Himalayan rhubarb) has been used to cure many human diseases. Literature survey demonstrated that it has many pharmacological activities such as antioxidant, antimicrobial, antiviral, anticancer and wound healing. The present study was aimed to understand if major phytocompounds of Rheum emodi could bind proteins responsible for antibiotic resistance in bacterial and fungal pathogens and enhance the potency of antibiotics.The major phytocompounds of R. emodi (emodin, rhein-13c6 and chrysophenodimethy ether) were retrieved from Pubchem and target proteins were retrieved from RCSB protein data bank.The docking study was performed with Hex 8.0.0 software and molinspiration, swiss ADME servers were used for determination of Lipinski rule of 5, drug-likeness prediction respectively, whereas, admetSAR and Protox-II tools were used for toxicity prediction. Among all the selected phytocompounds, emodin showed the best binding energy of -235.82 Kcal mol -1 and -245 Kcal mol -1 with cytochrome P450 14 alpha-sterol demethylase (PDB ID: 1EA1) and N-myristoyl transferase (PDB ID: 1IYL) receptors, respectively, which is more than that of fluconazole (-224.12 kcalmol -1 and -161.14 kcal mol -1 ). Similarly, with Penicillin binding protein 3 (PDB ID: 3VSL) receptor, emodin and Chrysophanol dimethyl ether showed highest binding energy of -216.68 Kcal mol -1 and -215.58 kcal mol -1 which is comparable to erythromycin (-263.63 kcal mol -1 ), chloramphanicol (-217.34 kcal mol -1 ) and tetracycline (-263.63 kcal mol -1 ). All the selected phytocompounds also fulfill Lipinski rule, non-carcinogenic and non-cytotoxic in nature. These compounds also showed high LD 50 value showing non-toxicity of these phytocompounds.

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Molecular Docking Studies of Curcuma Longa and Aloe Vera for Their Potential Anticancer Effects

Cited by 5 publications

References 10 publications

In silico Molecular Docking of Anthraquinone Identified from Boerhavia diffusa Linn against Bax and Bcl-2 Gene

In silico Molecular Docking of Anthraquinone Identified from Boerhavia diffusa Linn against Bax and Bcl-2 Gene

Synthesis, spectroscopic and molecular docking studies of novel 10-heterylazo-9-anthrone derivatives as potential antimicrobial and anticancer agents

Molecular docking studies of phytocompounds of Rheum emodi Wall with proteins responsible for antibiotic resistance in bacterial and fungal pathogens: in silico approach to enhance the bio-availability of antibiotics

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