Journal Browser

► Journal Browser

Special Issue Editors

E-Mail Website
Guest Editor

Department of Chemistry, Faculty of Science, Suez Canal University, Ismailia 41522, Egypt
Interests: biochemistry; molecular; anti-cancer; natural products

Dr. Ahmed A. Al-karmalawy

E-Mail Website
Guest Editor

Pharmaceutical Chemistry Department, Faculty of Pharmacy, Ahram Canadian University, 6th of October City, Giza 12566, Egypt
Interests: medicinal chemistry; organic chemistry; computational chemistry; drug design; drug repurposing
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Cancer, as uncontrolled cell proliferation, is the second-leading cause of death worldwide. The present chemotherapy protocols have significant limitations in selectivity and target efficacy. Hence, anti-cancer activity still presents a promising area of research for finding effective and selective anti-cancer agents, so designing novel chemotherapeutics with target-oriented pathways will be of added value. In the context of updated and continuous drug discovery, the term "computer-aided drug design" (CADD) refers to a wide variety of theoretical and computational methodologies that have been employed in predicting the three-dimensional molecular structures of receptors, enzymes, and nucleic acids as molecular models of drug–receptor complexes for designing novel inhibitors with altered recognition and receptor-affinity properties. CADD helps in finding rationalized synthetic compounds or semisynthetic natural compounds against apoptosis, angiogenesis, and metastasis downstream signaling pathway. Additionally, rationalized design helps in studying drug metabolism, drug–target interactions, and ADME pharmacokinetics.

Therefore, this Special Issue deals with designing novel chemotherapeutic agents (synthetic- or natural-based compounds) against both cellular and molecular pathways as selective anti-cancer agents.

Dr. Mohamed S. Nafie
Dr. Ahmed A. Al-karmalawy
Guest Editors

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. Metabolites 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 2200 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

natural-based compounds
anti-cancer
target-oriented mechanisms
novel synthetic compounds
ADME

Published Papers (2 papers)

Download All Papers

Research

Open AccessArticle

Integrating Metabolomics and Gene Expression Underlying Potential Biomarkers Compounds Associated with Antioxidant Activity in Southern Grape Seeds

and

Metabolites 2023, 13(2), 210; https://doi.org/10.3390/metabo13020210 - 31 Jan 2023

Viewed by 743

Abstract

Different southern grape (Muscadine) genotypes (Muscadinia rotundifolia Michx.) were evaluated for their contents of metabolites in ripe berries. The metabolome study identified 331 metabolites in ripening skin and seed tissues. The major chemical groups were organic acids, fatty acyls, polyketides, and organic heterocycle compounds. The metabolic pathways of the identified metabolite were mainly arginine biosynthesis, D-glutamine, D-glutamate metabolism, alanine, aspartate metabolism, aminoacyl-tRNA biosynthesis, and citrate cycle. Principal component analysis indicated that catechin, gallic acid, and epicatechin-3-gallate were the main metabolites existing in muscadine seed extracts. However, citramalic and malic acids were the main metabolites contributing to muscadine skin extracts. Partial least-squares discriminant analysis (VIP > 1) described 25 key compounds indicating the metabolome in muscadine tissues (skin and seed). Correlation analysis among the 25 compounds and oxidation inhibition activities identified five biomarker compounds that were associated with antioxidant activity. Catechin, gallic acid, epicatechin-3-gallate, fertaric acid, and procyanidin B1 were highly associated with DPPH, FRAP, CUPRAC, and ABTS. The five biomarker compounds were significantly accumulated in the seed relative to the skin tissues. An evaluation of 15 antioxidant-related genes represented by the 3-dehydroquinate dehydratase (DHD), shikimate kinase (SK), chalcone synthase (CHS), anthocyanidin reductase (ANR), laccase (LAC), phenylalanine ammonia-lyase (PAL), dihydroflavonol 4-reductase (DFR), 3-dehydroquinate synthase (DHQS), chorismate mutase (CM), flavanone-3-hydroxylase (F3H), cinnamoyl-CoA reductase (CCR), cinnamyl alcohol dehydrogenase (CAD), leucoanthocyanidin reductase (LAR), gallate 1-β-glucosyltransferase (UGT), and anthocyanidin 3-O-glucosyltransferase (UFGT) encode critical enzymes related to polyphenolics pathway throughout four developmental stages (fruit-set FS, véraison V, ripe-skin R, and ripe-seed; S) in the C5 genotype demonstrated the dramatic accumulation of all transcripts in seed tissue or a developmental stage-dependent manner. Our findings suggested that muscadine grape seeds contain essential metabolites that could attract the attention of those interested in the pharmaceutical sector and the plant breeders to develop new varieties with high nutraceutical value. Full article

(This article belongs to the Special Issue Design of Novel Target-Oriented Chemotherapeutic Anti-cancer Agents with ADME Pharmacokinetics)

► Show Figures

Graphical abstract

Open AccessArticle

Novel Hybrid Indole-Based Caffeic Acid Amide Derivatives as Potent Free Radical Scavenging Agents: Rational Design, Synthesis, Spectroscopic Characterization, In Silico and In Vitro Investigations

Mohammed A. S. Abourehab

Qamar A. Alshammari

Amany Belal

Minkyoung Kim

Ahmed A. Al-Karmalawy

and

Kyeong Lee

Metabolites 2023, 13(2), 141; https://doi.org/10.3390/metabo13020141 - 17 Jan 2023

Viewed by 689

Abstract

Antioxidant small molecules can prevent or delay the oxidative damage caused by free radicals. Herein, a structure-based hybridization of two natural antioxidants (caffeic acid and melatonin) afforded a novel hybrid series of indole-based amide analogues which was synthesized with potential antioxidant properties. A multiple-step scheme of in vitro radical scavenging assays was carried out to evaluate the antioxidant activity of the synthesized compounds. The results of the DPPH assay demonstrated that the indole-based caffeic acid amides are more active free radical scavenging agents than their benzamide analogues. Compared to Trolox, a water-soluble analogue of vitamin E, compounds 3a, 3f, 3h, 3j, and 3m were found to have excellent DPPH radical scavenging activities with IC₅₀ values of 95.81 ± 1.01, 136.8 ± 1.04, 86.77 ± 1.03, 50.98 ± 1.05, and 67.64 ± 1.02 µM. Three compounds out of five (3f, 3j, and 3m) showed a higher capacity to neutralize the radical cation ABTS^•+ more than Trolox with IC₅₀ values of 14.48 ± 0.68, 19.49 ± 0.54, and 14.92 ± 0.30 µM, respectively. Compound 3j presented the highest antioxidant activity with a FRAP value of 4774.37 ± 137.20 μM Trolox eq/mM sample. In a similar way to the FRAP assay, the best antioxidant activity against the peroxyl radicals was demonstrated by compound 3j (10,714.21 ± 817.76 μM Trolox eq/mM sample). Taken together, compound 3j was validated as a lead hybrid molecule that could be optimized to maximize its antioxidant potency for the treatment of oxidative stress-related diseases. Full article

(This article belongs to the Special Issue Design of Novel Target-Oriented Chemotherapeutic Anti-cancer Agents with ADME Pharmacokinetics)

► Show Figures

Figure 1

Journal Menu

Journal Browser

Special Issue "Design of Novel Target-Oriented Chemotherapeutic Anti-cancer Agents with ADME Pharmacokinetics"

Share This Special Issue

Special Issue Editors

Special Issue Information

Keywords

Published Papers (2 papers)

Research

Further Information

Guidelines

MDPI Initiatives

Follow MDPI