Insights Into the Computer-aided Drug Design and Discovery Based on Anthraquinone Scaffold for Cancer Treatment: a Protocol for Systematic Review
Hui Ming Chua, Said Moshawih, Hui Poh Goh, Long Chiau Ming, Nurolaini Kifli
Abstract
There is still unmet medical need in cancer treatment mainly due to drug resistance and adverse drug events. Therefore, the search for better drugs is essential. Computer-aided drug design (CADD) and discovery tools are useful to streamline the lengthy and costly drug development process. Anthraquinones are a group of naturally occurring compounds with unique scaffold that exert various biological properties including anticancer activities. This protocol describes a systematic review that provide insights into the computer-aided drug design and discovery based on anthraquinone scaffold for cancer treatment. It was prepared in accordance with the “Preferred reporting items for systematic review and meta-analysis protocols (PRISMA-P) 2015 guidelines, and published in the “International prospective register of systematic reviews” database (PROSPERO: CRD42023432904). Search strategies will be developed based on the combination of relevant keywords and executed in PubMed, Scopus, Web of Science and MedRxiv. Only original studies that employed CADD as primary tool in virtual screening for the purpose of designing or discovering anti-cancer drugs involving anthraquinone scaffold published in English language will be included. Two independent reviewers will be involved to screen and select the papers, extract the data and assess the risk of bias. Apart from exploring the trends and types of CADD methods used, the target proteins of these compounds in cancer treatment will also be revealed in this review.
Introduction
Cancer remains one of the leading causes of deaths globally. The worldwide cancer burden is constantly on the rise and in estimation, the number of cancer cases will reach 28.4 million in year 2040 as compared to 19.3 million cases in year 2020 [1]. Cancer treatments typically involve a multidisciplinary approach, which may include surgical oncologist, radiation oncologist, medical oncologist and other specialists depending on the individual’s case [2]. It is worth noting that drug resistance related to chemotherapy, radiotherapy or immunotherapy is a common issue that limits treatment efficacy in cancer patients, as well as the treatment-associated serious adverse events that raised safety concern of many of the current anti-cancer regimens [3]. Therefore, the search for new drugs with better efficacy and lesser side effects is always under the spotlight of researchers and pharmaceutical industries. However, the process of drug discovery and development is well known to be complex, lengthy and costly. This process can take up to 15 years [4], whereas the research and development (R&D) cost of a new drug is estimated to be USD $2.8 billion based on a survey conducted in year 2016 [5]. In recent years, technology advancement and computer power enhancement has enabled the utilization of various in silico tools to facilitate this process [6]. The term "in silico" derived from Latin phrase which means “in silicon”, alluding to the use of silicon computer chips in computer technology. Compared to the traditional wet-lab experiments conducted in a laboratory setting (in vitro) or testing performed in living organisms (in vivo), in silico rely on computer-based algorithms, simulations, and modelling to expedite and optimize the drug design and discovery process [7].
Materials and methods
Protocol registration
This systematic review protocol was designed according to the recommendations of the “Preferred reporting items for systematic reviews and meta-analysis protocols (PRISMA-P) 2015” [27,28]. It was published in the “International prospective register of systematic reviews (PROSPERO)” database, (registration number CRD42023432904), accessible via: https://www.crd.york.ac.uk/prospero/display_record.php?ID=CRD42023432904.
Discussion
With the arising number of cancer cases worldwide that put many lives under threat, the scientific and industry effort in discovering better treatment option is also gaining momentum especially by exploring the nature [30]. Natural products and their derivatives are rich reservoir for drug discovery as they have survived over millions of years of evolution by producing secondary metabolites with diverse structures to endure the environmental challenges. For example, paclitaxel is one of the most well-known anticancer drugs isolated from plant, discovered since many decades ago and it’s still being used in the clinic today [31]. Anthraquinone, a natural compound with planar tricyclic aromatic system has attracted interest of many researchers due to its privileged scaffold that carry a broad spectrum of biological activities including anticancer properties. Over 75 naturally occurring anthraquinones have been isolated from medicinal plants, algae, fungi and marine reservoir. [23].
Acknowledgments
We thank Universiti Brunei Darussalam for the University Graduate Scholarship awarded to HMC and SM.
Citation: Chua HM, Moshawih S, Goh HP, Ming LC, Kifli N (2023) Insights into the computer-aided drug design and discovery based on anthraquinone scaffold for cancer treatment: A protocol for systematic review. PLoS ONE 18(9): e0290948. https://doi.org/10.1371/journal.pone.0290948
Editor: Peter Mbugua Njogu, University of Nairobi, KENYA
Received: June 20, 2023; Accepted: August 20, 2023; Published: September 1, 2023
Copyright: © 2023 Chua et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
Data Availability: No datasets were generated or analysed during the current study.
Funding: The author(s) received no specific funding for this work.
Competing interests: The authors have declared that no competing interests exist.
https://journals.plos.org/plosone/article?id=10.1371/journal.pone.0290948#abstract0
