Expression patterns and therapeutic implications of CDK4 across multiple carcinomas: a molecular docking and MD simulation study

Qayoom, Hina; Mehraj, Umar; Sofi, Shazia; Aisha, Shariqa; Almilaibary, Abdullah; Alkhanani, Mustfa; Mir, Manzoor Ahmad

doi:10.1007/s12032-022-01779-9

Cited by 30 publications

(10 citation statements)

References 59 publications

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“…Tetrandrine increased P53 and the CIP/KIP family proteins in a time-specific way in a numeral malignancy, preventing the cells from reaching the G1 phase ( Kuo and Lin, 2003 , Chen et al, 2014 ). Tetrandrine also decreased hyperphosphorylated “RB” levels, which may serve to inhibit CDK4, CycD1 and CDK6 levels that would otherwise promote the shift from G1 to S ( Kuo and Lin, 2003 , Chen et al, 2014 , Qayoom et al, 2022 ). It is believed that tetrandrine activates CycD1, or cyclin D1, a protein that combines with CDK to generate a complex that reins the G1 stage of the cell cycle.…”

Section: Tetrandrinementioning

confidence: 99%

Phyto-therapeutics as anti-cancer agents in breast cancer: Pathway targeting and mechanistic elucidation

Almilaibary

2024

Saudi Journal of Biological Sciences

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Section: Tetrandrinementioning

confidence: 99%

Phyto-therapeutics as anti-cancer agents in breast cancer: Pathway targeting and mechanistic elucidation

Almilaibary

2024

Saudi Journal of Biological Sciences

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“…Neuroprotective effect, 58 8 Aminocaproic acid Antifibrinolytic effect 59 9 Brugine Anti-cancerous effect 60 10 L-Leucine Anti-diabetic and pharmaconutrient 61…”

Section: Stearic Acidmentioning

confidence: 99%

Traditional uses, Phytochemistry and Pharmacology of Asparagus adscendens Roxb.: A Review

Das,

Kumari Gupta,

Raut

et al. 2024

Journal of Ayurveda Campus

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Background: Musali (Asparagus adscendens Roxb.) is a traditionally important medicinal plant of the family Asparagaceae. It is used worldwide to treat several ailments due to the presence of various bioactive constituents, mainly concentrated in the tubers of plants. It has been used since time immemorial as a popular drug for treating chronic leucorrhea, spermatorrhea, general weakness, diarrhea, dysentery, and pharmacological purposes like rejuvenation, aphrodisiac, etc. This review aimed to gather information on the traditional uses, phytochemistry, and pharmacology of Asparagus adscendens Roxb. Materials and methods: Primarily, classical literatures of Ayurveda, including Brihat-trayi (greater triad), Laghu-trayi (lesser triad), and Nighantus (lexicons), were reviewed for the terms “Musali” and “Shweta Musali.". Establishing an overview, library resources, and online collections of books and original research articles, other online databases such as Pubmed Central, Scopus, Embase, Web of Science, ERIC, IEEE Xplore, ScienceDirect, DOAJ, JSTOR, Henari, Google Scholar, and NepJoL were explored with search words like “Musali”, “Safed Musali”, “Shweta Musali” “Asparagus adscendens”, botanical characteristics, traditional and contemporary uses, pharmacognosy, phytochemical constituents, pharmacology, agriculture, and miscellaneous aspects. Ethnobotanical reports, wet laboratory experiments, pharmacognostic characteristics, phytoconstituents, and pharmacology (experimental works and clinical trials) are selected to include in this review. Evidence-based papers from indexed sources were also considered. Results and discussion: Asparagus adscendens has been used for the treatment of chronic leucorrhea, spermatorrhea, general weakness, diarrhea, dysentery, rejuvenation, and aphrodisiacs in Ayurveda by its various names and formulations since 1000 BC, the period of Agnivesa. This plant has great pharmacological actions such as antifertility, antioxidant, anthelminthic, antidiabetic, etc. Conclusion: Musali has been a unique gift of nature to mankind since time immemorial. It is a major ingredient in many Ayurvedic formulations. It has several uses, including as a strong "Rasayana" (rejuvenator), a tonic and vitalizer that promotes health, a therapeutic remedy for prenatal and postnatal problems, a restorative agent that boosts immunity, and a strong aphrodisiac. It will take a number of scientific endeavors to investigate the pharmacological actions that are hidden and described in the classics. To assess the pharmacotherapeutics of Asparagus adscendens and provide a solid, evidence-based treatment, more clinical studies may be carried out.

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“…CDK4 is known to control the G1-S phase of the cell cycle primarily by inactivating the tumor-suppressive protein retinoblastoma in cancer cells, thus validating it as an antitumor target. Qayoom et al (2022) targeted the CDK4 enzyme using analogs of palbociclib by utilizing molecular docking (AutoDock 4.2.6) and molecular dynamic (MD) simulation (Schrodinger). They retrieved 100 compounds from the PubChem database and evaluated their druglikeness via Lipinski's rule of 5 and SwissADME.…”

Section: Cyclin-dependent Kinase 4 (Cdk4)mentioning

confidence: 99%

“…At the binding cavity of the protein, Glu70 and Lys123 residues form hydrogen bonds with ligand 93 and apart from that it also showed some van der Waals interactions. Here, in silico methods were used to screen out two potent compounds from 100 compounds (Qayoom et al, 2022). Reddy et al (2022) proposed that the methyl β-orsellinate conjugates of 1,2,3-triazole hybrids could be effective anticancer leads in breast cancer therapeutics.…”

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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Expression patterns and therapeutic implications of CDK4 across multiple carcinomas: a molecular docking and MD simulation study

Cited by 30 publications

References 59 publications

Phyto-therapeutics as anti-cancer agents in breast cancer: Pathway targeting and mechanistic elucidation

Phyto-therapeutics as anti-cancer agents in breast cancer: Pathway targeting and mechanistic elucidation

Traditional uses, Phytochemistry and Pharmacology of Asparagus adscendens Roxb.: A Review

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

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