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Design, Synthesis, and Biological Evaluation of Molecules for Cancer Drug...
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Design, Synthesis, and Biological Evaluation of Molecules for Cancer Drug Discovery

A special issue of Life (ISSN 2075-1729). This special issue belongs to the section "Pharmaceutical Science".

Deadline for manuscript submissions: closed (28 April 2023) | Viewed by 4493

Special Issue Editor

Dr. Viswas Raja Solomon

E-Mail Website
Guest Editor
Department of Chemistry, University of Saskatchewan, Saskatoon, SK S7N-5C9, Canada
Interests: cancer drug discovery; medicinal chemistry; molecular modeling; molecular imaging; radiotherapeutics; radiotherapy
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

We are pleased to announce the launch of a new Special Issue entitled “Design, Synthesis, and Biological Evaluation of Molecules for Cancer Drug Discovery.” This Special Issue covers research in medicinal chemistry, organic synthesis of small heterocyclic molecules useful for the rational design, synthesis and characterization of small molecules endowed with anti-cancer activity, particularly cancer drug discovery.

Contributions to the most interesting developments in organic chemistry, medicinal chemistry, and chemical biology are welcome. These should concern:

  • Medicinal chemistry, prevention, diagnosis, and treatment of cancer;
  • In silico studies of drug-target interaction in anti-cancer drug assessment;
  • Underlying biology and medicinal chemistry strategies for anti-cancer drug synthesis and development;
  • Novel molecules related to a specific target or target class for anticancer drugs;
  • Drug repositioning in cancer.

Dr. Viswas Raja Solomon
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Life is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • synthetic organic chemistry
  • medicinal chemistry
  • drug design
  • in silico studies
  • molecular modelling
  • chemosensitizer
  • anti-cancer activity
  • cancer therapeutics

Published Papers (2 papers)

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Research

18 pages, 13628 KiB  
Article
Structure-Based Multi-Targeted Molecular Docking and Dynamic Simulation of Soybean-Derived Isoflavone Genistin as a Potential Breast Cancer Signaling Proteins Inhibitor
by Abd Elmoneim O. Elkhalifa, Eyad Al-Shammari, Mohammed Kuddus, Mohd Adnan, Manojkumar Sachidanandan, Amir Mahgoub Awadelkareem, Malak Yahia Qattan, Mohammad Idreesh Khan, Sanaa Ismael Abduljabbar, Mirza Sarwar Baig and Syed Amir Ashraf
Life 2023, 13(8), 1739; https://doi.org/10.3390/life13081739 - 13 Aug 2023
Viewed by 1775
Abstract
Globally, breast cancer (BC), the second-biggest cause of cancer death, occurs due to unregulated cell proliferation leading to metastasis to other parts of the human organ. Recently, the exploration of naturally derived anticancer agents has become popular due to their fewer adverse effects. [...] Read more.
Globally, breast cancer (BC), the second-biggest cause of cancer death, occurs due to unregulated cell proliferation leading to metastasis to other parts of the human organ. Recently, the exploration of naturally derived anticancer agents has become popular due to their fewer adverse effects. Among the natural products, soybean is a very well-known legume that contains important bioactive compounds such as diadazine, glycetin, genistein, and genistin. Therefore, keeping its therapeutic potential in mind, multi-targeted molecular docking and simulation studies were conducted to explore the potential role of soybean-derived isoflavone genistin against several breast cancer-signaling proteins (ER-alpha, ER-Beta, collapsin response mediator protein 2, CA 15-3, human epidermal growth factor receptor 2). A comparative study of the genistin-protein docked complex was explored to investigate its potential role in BC. The molecular binding energy (∆G) of the docked complex was calculated along with ADMET properties. The molecular docking score of genistin with ubiquitin-like protein activation complex-a type of Cancer Antigen (CA) 15.3 (PDB ID-2NVU, 5T6P, and 1YX8) showed the highest binding energy, ranging from −9.5 to −7.0 Kcal/mol, respectively. Furthermore, the highest docking scores of the complex were additionally put through molecular dynamics (MD) simulation analysis. MD simulations of the selected complex were performed at 100 ns to study the stability of the genistin-ubiquitin-like protein CA 15.3 complex, which appeared to be quite stable. Additionally, the ADMET study demonstrated that genistin complies with all drug-likeness standards, including Lipinski, Egan, Veber, Ghose, and Muegge. Therefore, based on the results, genistin can be considered as one of the potential drugs for the management and treatment of BC. In addition, the obtained results suggest that genistin could pave the way for new drug discovery to manage breast cancer and has potential in the development of nutraceuticals. Full article
(This article belongs to the Special Issue Design, Synthesis, and Biological Evaluation of Molecules for Cancer Drug Discovery)
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22 pages, 9172 KiB  
Article
A New Anticancer Semisynthetic Theobromine Derivative Targeting EGFR Protein: CADDD Study
by Ibrahim H. Eissa, Reda G. Yousef, Hazem Elkady, Aisha A. Alsfouk, Bshra A. Alsfouk, Dalal Z. Husein, Ibrahim M. Ibrahim, Eslam B. Elkaeed and Ahmed M. Metwaly
Life 2023, 13(1), 191; https://doi.org/10.3390/life13010191 - 9 Jan 2023
Cited by 10 | Viewed by 2081
Abstract
A new lead compound has been designed as an antiangiogenic EGFR inhibitor that has the pharmacophoric characteristics to bind with the catalytic pocket of EGFR protein. The designed lead compound is a (para-chloro)acetamide derivative of the alkaloid, theobromine, (T-1-PCPA). At first, [...] Read more.
A new lead compound has been designed as an antiangiogenic EGFR inhibitor that has the pharmacophoric characteristics to bind with the catalytic pocket of EGFR protein. The designed lead compound is a (para-chloro)acetamide derivative of the alkaloid, theobromine, (T-1-PCPA). At first, we started with deep density functional theory (DFT) calculations for T-1-PCPA to confirm and optimize its 3D structure. Additionally, the DFT studies identified the electrostatic potential, global reactive indices and total density of states expecting a high level of reactivity for T-1-PCPA. Secondly, the affinity of T-1-PCPA to bind and inhibit the EGFR protein was studied and confirmed through detailed structure-based computational studies including the molecular docking against EGFRWT and EGFRT790M, Molecular dynamics (MD) over 100 ns, MM-GPSA and PLIP experiments. Before the preparation, the computational ADME and toxicity profiles of T-1-PCPA have been investigated and its safety and the general drug-likeness predicted. Accordingly, T-1-PCPA was semi-synthesized to scrutinize the proposed design and the obtained in silico results. Interestingly, T-1-PCPA inhibited in vitro EGFRWT with an IC50 value of 25.35 nM, comparing that of erlotinib (5.90 nM). Additionally, T-1-PCPA inhibited the growth of A549 and HCT-116 malignant cell lines with IC50 values of 31.74 and 20.40 µM, respectively, comparing erlotinib that expressed IC50 values of 6.73 and 16.35 µM, respectively. Full article
(This article belongs to the Special Issue Design, Synthesis, and Biological Evaluation of Molecules for Cancer Drug Discovery)
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