In silico analysis of plumbagin against cyclin-dependent kinases receptor

Roy, Arpita; Bhatia, Karanpreet Singh

doi:10.1007/s42535-020-00169-8

Cited by 7 publications

(5 citation statements)

References 22 publications

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“…Natural sources are considered a safe pool of potential cancer therapeutics as they pose little risk of harm, unlike the conventional chemotherapeutic agents [ 13 – 17 ]. Rauwolfia serpentina is a widely used medicinal plant native to the Indian subcontinent shown to be effective in the treatment of various diseases, including hypertension, intestinal disorders, eye diseases, cuts, wounds, splenic diseases, uterine contraction, headache, and skin disease [ 18 , 19 ].…”

Section: Introductionmentioning

confidence: 99%

Identification of Potential Poly (ADP-Ribose) Polymerase-1 Inhibitors Derived from Rauwolfia serpentina: Possible Implication in Cancer Therapy

Abuzenadah

Al-Sayes

Alam

et al. 2022

Evidence-Based Complementary and Alternative Medicine

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Poly (ADP-ribose) polymerase-1 (PARP-1) has been recognized as a prospective target for the development of novel cancer therapeutics. Several PARP-1 inhibitors are currently being considered for anticancer drug development and clinical investigation. Lately, natural compounds seem to be excellent alternative drug candidates for cancer treatment. Rauwolfia serpentina is a medicinal plant traditionally used in Indian subcontinents to treat various diseases. This study has been designed to identify the bioactive compounds derived from R. serpentina for possible binding and inhibition of PARP-1 using the molecular docking approach. Thirteen compounds were found to interact with the target with a binding affinity greater than the value of −9.0 kcal/mol. After screening the physicochemical properties, only 5 ligands (ajmalicine, yohimbine, isorauhimbine, rauwolscine, and 1,2-dihydrovomilenine) were found to obey all the parameters of Lipinski’s rule of five, showed maximum drug-likeness, and possess no significant toxicity. These ligands displayed strong interactions with target PARP-1 via several hydrogen bonds and hydrophobic interactions. Therefore, these identified compounds derived from R. serpentina can be considered for drug development against cancer-targeting PARP-1.

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Section: Introductionmentioning

confidence: 99%

Identification of Potential Poly (ADP-Ribose) Polymerase-1 Inhibitors Derived from Rauwolfia serpentina: Possible Implication in Cancer Therapy

Abuzenadah

Al-Sayes

Alam

et al. 2022

Evidence-Based Complementary and Alternative Medicine

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“…Thus, in vitro studies screened out viable eight molecules out of ten synthesized molecules and molecule docking further selected the most efficient one out of that eight molecules as the potent anticancer molecule (Lotlikar et al, 2021). Roy and Bhatia (2021) proposed that plumbagin (116) (Fig. 25), a naphthoquinone derivative from plumbagozeylanica roots, can be used as an anticancer agent for the inhibition of CDK6.…”

Section: Cyclin-dependent Kinase 4 (Cdk4)mentioning

confidence: 99%

“…Favorable interactions with each of these residues clearly show that 116 binds to ATP in the same location as the reference Palbociclib. Further, they conducted simulation studies, MD simulation showed stability between them, and ADMET analysis showed no Lipinski rule violation (Roy and Bhatia, 2021). Yousuf et al (2021) identified vanillin (117) (Fig.…”

Section: Cyclin-dependent Kinase 4 (Cdk4)mentioning

confidence: 99%

A comprehensive analysis of the role of molecular docking in the development of anticancer agents against the cell cycle CDK enzyme

SOLANKI¹,

RANA²,

Jha³

et al. 2023

Biocell

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Cancer is considered one of the most lethal diseases responsible for causing deaths worldwide. Although there have been many breakthroughs in anticancer development, cancer remains the major cause of death globally. In this regard, targeting cancer-causing enzymes is one of the efficient therapeutic strategies. Biological functions like cell cycle, transcription, metabolism, apoptosis, and other depend primarily on cyclin-dependent kinases (CDKs). These enzymes help in the replication of DNA in the normal cell cycle process, and deregulation in the functioning of any CDK can cause abnormal cell growth, which leads to cancer. This review is focused on anticancer drug discovery against cell cycle CDK enzyme using an in silico technique, i.e., molecular docking studies. Molecular docking helps in deciphering the key interactions formed within the inhibitor and the respective enzyme. This concise study provides an overview of the most current in silico research advancements made in the field of anticancer drug discovery. The findings presented in the current review article can help in understanding the nature of inhibitor-target interactions and provide information on the structural and molecular prerequisites for the inhibition of cell cycle CDKs.

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“…Plants are the most abundant source of bioactive compounds which are used for the potential drug development (Roy and Bharadvaja 2017 ; Roy 2018 ; Roy et al 2018 ; Roy and Bhatia 2021 ). Ayurveda has proved to be a fast-growing branch of medicine for treatment of various diseases due to its advantages, such as inexpensiveness, efficiency with no adverse effects, and ability to cater exponentially growing population (Mirza and Froeyen 2020 ).…”

Section: Introductionmentioning

confidence: 99%

“…In-silico analysis using molecular docking contributes immensely contributes to the drug development process by first screening the vast database of compounds and then reducing the burden of in vitro experiments (Garg and Roy 2020 ; Roy and Bhatia 2021 ; Bhatia et al 2021 ). These tools apply inbuilt scientific calculation algorithms to the interactions of docked complex between receptor and ligand/drug molecule.…”

Section: Introductionmentioning

confidence: 99%