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Isolation, Purification, Identification and In Silico Drug Discovery of Bioactive Compounds from Natural Resources

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A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Natural Products Chemistry".

Deadline for manuscript submissions: closed (30 June 2022) | Viewed by 28468

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Special Issue Editors

Prof. Dr. Mohamed El-Amir F. Hegazy

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Guest Editor

Phytochemistry Department, Division of Pharmaceutical and Drug Industries, National Research Centre, El-Tahrir St., Dokki, Giza 12311, Egypt
Interests: natural products chemistry; biochemistry; biotransformation
Special Issues, Collections and Topics in MDPI journals

Prof. Dr. Paul W. Pare

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Guest Editor

Department of Chemistry, Texas Tech University, Lubbock, TX 79409, USA
Interests: plant beneficial-microbe interactions; plant metabolomics
Special Issues, Collections and Topics in MDPI journals

Dr. Mahmoud A. A. Ibrahim

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Guest Editor

Chemistry Department,Faculty of Science, Minia University, Minia 61519, Egypt
Interests: in silico drug discovery

Special Issue Information

Dear Colleagues,

Natural products isolated from natural resources—especially medicinal plants—are generally considered as safe providers for pharmaceutical applications due to their low toxicity. Natural products played an important role in the discovery of and progress in new entities for medical treatment. The in silico mining of naturally occurring plant-based compounds helps in the discovery of bioactive compounds as drug candidates for various diseases. In silico investigation also helps in gaining an understanding of the binding affinity and structure–activity relationships of bioactive compounds.

Owing to the interest of bioactive secondary metabolites, we are highly interested in collecting original research articles and reviews in the field of natural products chemistry, isolation, biological activity, biotransformation, drug discovery, and molecular docking for publication in this Special Issue.

Prof. Dr. Mohamed El-Amir F. Hegazy
Prof. Dr. Paul W. Pare
Dr. Mahmoud A. A. Ibrahim
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. Molecules is an international peer-reviewed open access semimonthly 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 2700 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 products chemistry
isolation
biological activity
biotransformation
drug discovery
molecular docking

Published Papers (4 papers)

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Research

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15 pages, 4779 KiB

Open AccessArticle

Exploring Natural Product Activity and Species Source Candidates for Hunting ABCB1 Transporter Inhibitors: An In Silico Drug Discovery Study

by Mahmoud A. A. Ibrahim, Khlood A. A. Abdeljawaad, Alaa H. M. Abdelrahman, Laila A. Jaragh-Alhadad, Hesham Farouk Oraby, Eslam B. Elkaeed, Gamal A. H. Mekhemer, Gamal A. Gabr, Ahmed M. Shawky, Peter A. Sidhom, Mahmoud E. S. Soliman, Mahmoud F. Moustafa, Paul W. Paré and Mohamed-Elamir F. Hegazy

Molecules 2022, 27(10), 3104; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27103104 - 12 May 2022

Cited by 12 | Viewed by 2214

Abstract

The P-glycoprotein (P-gp/ABCB1) is responsible for a xenobiotic efflux pump that shackles intracellular drug accumulation. Additionally, it is included in the dud of considerable antiviral and anticancer chemotherapies because of the multidrug resistance (MDR) phenomenon. In the search for prospective anticancer drugs that inhibit the ABCB1 transporter, the Natural Product Activity and Species Source (NPASS) database, containing >35,000 molecules, was explored for identifying ABCB1 inhibitors. The performance of AutoDock4.2.6 software to anticipate ABCB1 docking score and pose was first assessed according to available experimental data. The docking scores of the NPASS molecules were predicted against the ABCB1 transporter. Molecular dynamics (MD) simulations were conducted for molecules with docking scores lower than taxol, a reference inhibitor, pursued by molecular mechanics-generalized Born surface area (MM-GBSA) binding energy estimations. On the basis of MM-GBSA calculations, five compounds revealed promising binding affinities as ABCB1 inhibitors with ΔG_binding < −105.0 kcal/mol. The binding affinity and stability of the identified inhibitors were compared to the chemotherapeutic agent. Structural and energetical analyses unveiled great steadiness of the investigated inhibitors within the ABCB1 active site throughout 100 ns MD simulations. Conclusively, these findings point out that NPC104372, NPC475164, NPC2313, NPC197736, and NPC477344 hold guarantees as potential ABCB1 drug candidates and warrant further in vitro/in vivo tests. Full article

(This article belongs to the Special Issue Isolation, Purification, Identification and In Silico Drug Discovery of Bioactive Compounds from Natural Resources)

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18 pages, 2182 KiB

Open AccessArticle

Using HPLC–DAD and GC–MS Analysis Isolation and Identification of Anticandida Compounds from Gui Zhen Cao Herbs (Genus Bidens): An Important Chinese Medicinal Formulation

by Kulsoom Zahara, Yamin Bibi, Saadia Masood, Sobia Nisa, Abdul Qayyum, Muhammad Ishaque, Khurram Shahzad, Waseem Ahmed, Zahid Hussain Shah, Hameed Alsamadany, Seung-Hwan Yang and Gyuhwa Chung

Molecules 2021, 26(19), 5820; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26195820 - 25 Sep 2021

Cited by 5 | Viewed by 2719

Abstract

Gui Zhen Cao is an herbal formulation that has been documented in Chinese traditional medicine as a remedy for diarrhea, dysentery, inflammation, and toxicity. The sources of this formulation (Bidens pilosa L., Bidens biternata (Lour.) Merr. & Sherff, Bidens bipinnata L.) are also listed in ethnomedicinal reports all over the world. In this study, all these plants are tested for in vitro anticandida activity. A quantitative evaluation of the phytochemicals in all these plants indicated that their vegetative parts are rich in tannins, saponins, oxalates, cyanogenic glycoside and lipids; moreover, the roots have high percentages of alkaloids, flavonoids, and phenols. The results indicated significant anticandida activity, especially for the hexane extract of B. bipinnata leaves which inhibited C. albicans (42.54%), C. glabrata (46.98%), C. tropicalis (50.89%), C. krusei (40.56%), and C. orthopsilosis (50.24%). The extract was subjected to silica gel chromatography and 220 fractions were obtained. Purification by High Performance Liquid Chromatography with Diode-Array Detection (HPLC–DAD) and Gas Chromatography tandem Mass Spectrometry (GC-MS/MS) analysis led to the identification of two anticandida compounds: dehydroabietic and linoleic acid having an inhibition of 85 and 92%, respectively. Full article

(This article belongs to the Special Issue Isolation, Purification, Identification and In Silico Drug Discovery of Bioactive Compounds from Natural Resources)

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Review

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26 pages, 4212 KiB

Open AccessReview

Modern Approaches in the Discovery and Development of Plant-Based Natural Products and Their Analogues as Potential Therapeutic Agents

by Asim Najmi, Sadique A. Javed, Mohammed Al Bratty and Hassan A. Alhazmi

Molecules 2022, 27(2), 349; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules27020349 - 06 Jan 2022

Cited by 133 | Viewed by 17972

Abstract

Natural products represents an important source of new lead compounds in drug discovery research. Several drugs currently used as therapeutic agents have been developed from natural sources; plant sources are specifically important. In the past few decades, pharmaceutical companies demonstrated insignificant attention towards natural product drug discovery, mainly due to its intrinsic complexity. Recently, technological advancements greatly helped to address the challenges and resulted in the revived scientific interest in drug discovery from natural sources. This review provides a comprehensive overview of various approaches used in the selection, authentication, extraction/isolation, biological screening, and analogue development through the application of modern drug-development principles of plant-based natural products. Main focus is given to the bioactivity-guided fractionation approach along with associated challenges and major advancements. A brief outline of historical development in natural product drug discovery and a snapshot of the prominent natural drugs developed in the last few decades are also presented. The researcher’s opinions indicated that an integrated interdisciplinary approach utilizing technological advances is necessary for the successful development of natural products. These involve the application of efficient selection method, well-designed extraction/isolation procedure, advanced structure elucidation techniques, and bioassays with a high-throughput capacity to establish druggability and patentability of phyto-compounds. A number of modern approaches including molecular modeling, virtual screening, natural product library, and database mining are being used for improving natural product drug discovery research. Renewed scientific interest and recent research trends in natural product drug discovery clearly indicated that natural products will play important role in the future development of new therapeutic drugs and it is also anticipated that efficient application of new approaches will further improve the drug discovery campaign. Full article

(This article belongs to the Special Issue Isolation, Purification, Identification and In Silico Drug Discovery of Bioactive Compounds from Natural Resources)

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18 pages, 1863 KiB

Open AccessReview

Withaferin A: From Ancient Remedy to Potential Drug Candidate

by Tahira Sultana, Mohammad K. Okla, Madiha Ahmed, Nosheen Akhtar, Abdulrahman Al-Hashimi, Hamada Abdelgawad and Ihsan-ul- Haq

Molecules 2021, 26(24), 7696; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26247696 - 20 Dec 2021

Cited by 20 | Viewed by 4019

Abstract

Withaferin A (WA) is a pivotal withanolide that has conquered a conspicuous place in research, owning to its multidimensional biological properties. It is an abundant constituent in Withania somnifera Dunal. (Ashwagandha, WS) that is one of the prehistoric pivotal remedies in Ayurveda. This article reviews the literature about the pharmacological profile of WA with special emphasis on its anticancer aspect. We reviewed research publications concerning WA through four databases and provided a descriptive analysis of literature without statistical or qualitative analysis. WA has been found as an effective remedy with multifaceted mechanisms and a broad spectrum of pharmacological profiles. It has anticancer, anti-inflammatory, antiherpetic, antifibrotic, antiplatelet, profibrinolytic, immunosuppressive, antipigmentation, antileishmanial, and healing potentials. Evidence for wide pharmacological actions of WA has been established by both in vivo and in vitro studies. Further, the scientific literature accentuates the role of WA harboring a variable therapeutic spectrum for integrative cancer chemoprevention and cure. WA is a modern drug from traditional medicine that is necessary to be advanced to clinical trials for advocating its utility as a commercial drug. Full article

(This article belongs to the Special Issue Isolation, Purification, Identification and In Silico Drug Discovery of Bioactive Compounds from Natural Resources)

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