Identification of dual binding mode of Orthodiffenes towards human topoisomerase-I and α-tubulin: exploring the potential role in anti-cancer activity via <i>in silico</i> study

Talimarada, Doddabasappa; Sharma, Akanksha; Holla, Harish

doi:10.1080/07391102.2022.2039296

Journal of Biomolecular Structure and Dynamics

2022

DOI: 10.1080/07391102.2022.2039296

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Identification of dual binding mode of Orthodiffenes towards human topoisomerase-I and α-tubulin: exploring the potential role in anti-cancer activity via in silico study

Doddabasappa Talimarada

Akanksha Sharma

Harish Holla

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Cited by 2 publications

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The Potential Role of Phytochemicals of Juniperus procera in the Treatment of Ovarian Cancer and the Inhibition of Human Topoisomerase II Alpha Activity

Al-Zahrani

2024

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A variety of active chemicals found in medicinal plants can be used to develop new medications with few adverse effects. In vitro and in silico analyses were used to evaluate the anticancer properties of Juniperus procera fruit and leaf extracts. Here, we show that the methanolic extract from J procera fruit and leaf extracts inhibits 2 human ovarian cancer cell lines, A2780CP and SKOV-3. The leaf extract demonstrated strong cytotoxicity against A2780CP with an IC50 of 1.2 μg/mL, almost matching the IC50 of the anticancer medication doxorubicin (0.9 μg/mL). Higher antioxidant activity was observed in the fruit than leaf extract. The molecular docking results showed that the active component, podocarpusflavone A, was the best-docked chemical with the human topoisomerase II alpha enzyme. According to our knowledge, this is the first in vitro study to show the cytotoxicity of J procera extracts against the 2 previously described human ovarian cancer cell lines. The fact that the podocarpusflavone A molecule may have an inhibitory effect on the human topoisomerase II alpha enzyme was also revealed by this first in silico analysis. Our findings imply that the J procera fruit and leaf methanolic extract has anticancer characteristics that may guide future in vivo studies.

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The Potential Role of Phytochemicals of Juniperus procera in the Treatment of Ovarian Cancer and the Inhibition of Human Topoisomerase II Alpha Activity

Al-Zahrani

2024

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Computational Approaches to the Rational Design of Tubulin-Targeting Agents

et al. 2023

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Microtubules are highly dynamic polymers of α,β-tubulin dimers which play an essential role in numerous cellular processes such as cell proliferation and intracellular transport, making them an attractive target for cancer and neurodegeneration research. To date, a large number of known tubulin binders were derived from natural products, while only one was developed by rational structure-based drug design. Several of these tubulin binders show promising in vitro profiles while presenting unacceptable off-target effects when tested in patients. Therefore, there is a continuing demand for the discovery of safer and more efficient tubulin-targeting agents. Since tubulin structural data is readily available, the employment of computer-aided design techniques can be a key element to focus on the relevant chemical space and guide the design process. Due to the high diversity and quantity of structural data available, we compiled here a guide to the accessible tubulin-ligand structures. Furthermore, we review different ligand and structure-based methods recently used for the successful selection and design of new tubulin-targeting agents.

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Identification of dual binding mode of Orthodiffenes towards human topoisomerase-I and α-tubulin: exploring the potential role in anti-cancer activity via in silico study

Cited by 2 publications

References 46 publications

The Potential Role of Phytochemicals of Juniperus procera in the Treatment of Ovarian Cancer and the Inhibition of Human Topoisomerase II Alpha Activity

The Potential Role of Phytochemicals of Juniperus procera in the Treatment of Ovarian Cancer and the Inhibition of Human Topoisomerase II Alpha Activity

Computational Approaches to the Rational Design of Tubulin-Targeting Agents

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