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Drug Design, Synthesis and Delivery
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Drug Design, Synthesis and Delivery

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Informatics".

Deadline for manuscript submissions: closed (30 June 2021) | Viewed by 26066

Special Issue Editors

Dr. Andrea Spallarossa

E-Mail Website
Guest Editor
Department of Pharmacy, University of Genova, Viale Benedetto XV 3, 16132 Genova, Italy
Interests: medicinal chemistry; antiproliferative agents; antiviral agents; molecular docking; antioxidant compounds; protein kinase inhibitors; antibacterial agents
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Eleonora Russo

E-Mail Website
Guest Editor
Section of Medicinal and Cosmetic Chemistry, Department of Pharmacy, University of Genova, Viale Benedetto XV, 3-16132 Genova, Italy
Interests: gels; pharmaceutical technology; mucoadhesion; nanotechnology; drug delivery
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The identification of novel effective drugs is a long and challenging process in which one drug is developed out of millions of molecules prepared and tested. In this scenario, the use of suitable drug-design approaches is particularly important to speed up the process of identification of active compounds and increase the success rate. Once the compounds have been rationally designed based on knowledge of a biological target, either solid-phase or solution-phase approaches can be used to carry out efficient preparation of the desired compounds. Additionally, the study of new drug delivery strategies represents one of the areas which involve a multidisciplinary scientific approach and provides major advances in the therapeutic index and bioavailability at site-specific delivery. Several drug delivery systems are currently under investigation to tackle the limitations of conventional dosage forms and ameliorate the potential of the respective drug. Among innovative drug delivery systems, microparticles, nanoparticles, liposomes, transferosomes, ethosomes, niosomes, virosomes, cyclodextrins, and dendrimers can be mentioned.

Based on your experience in the design, synthesis, and delivery of novel active molecules, we invite you to submit your contribution to this Special Issue that aims to present to the readers recent advances in the abovementioned key steps of the dug-discovery process.

Prof. Dr. Andrea Spallarossa
Prof. Dr. Eleonora Russo
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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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

  • CADD
  • molecular docking
  • virtual screening
  • medicinal chemistry
  • solution-phase synthesis
  • solid-phase synthesis
  • compound library
  • biologically active compounds
  • drug delivery
  • nanotechnology
  • liposomes

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Published Papers (6 papers)

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Research

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21 pages, 4353 KiB  
Article
Monocarbonyl Analogs of Curcumin Based on the Pseudopelletierine Scaffold: Synthesis and Anti-Inflammatory Activity
by Damian Pawelski, Alicja Walewska, Sylwia Ksiezak, Dariusz Sredzinski, Piotr Radziwon, Marcin Moniuszko, Ramesh Gandusekar, Andrzej Eljaszewicz, Ryszard Lazny, Krzysztof Brzezinski and Marta E. Plonska-Brzezinska
Int. J. Mol. Sci. 2021, 22(21), 11384; https://doi.org/10.3390/ijms222111384 - 21 Oct 2021
Cited by 4 | Viewed by 3410
Abstract
Curcumin (CUR) is a natural compound that exhibits anti-inflammatory, anti-bacterial, and other biological properties. However, its application as an effective drug is problematic due to its poor oral bioavailability, solubility in water, and poor absorption from the gastrointestinal tract. The aim of this [...] Read more.
Curcumin (CUR) is a natural compound that exhibits anti-inflammatory, anti-bacterial, and other biological properties. However, its application as an effective drug is problematic due to its poor oral bioavailability, solubility in water, and poor absorption from the gastrointestinal tract. The aim of this work is to synthesize monocarbonyl analogs of CUR based on the 9-methyl-9-azabicyclo[3.2.1]nonan-3-one (pseudopelletierine, granatanone) scaffold to improve its bioavailability. Granatane is a homologue of tropane, whose structure is present in numerous naturally occurring alkaloids, e.g., l-cocaine and l-scopolamine. In this study, ten new pseudopelletierine-derived monocarbonyl analogs of CUR were successfully synthesized and characterized by spectral methods and X-ray crystallography. Additionally, in vitro test of the cytotoxicity and anti-inflammatory properties of the synthesized compounds were performed. Full article
(This article belongs to the Special Issue Drug Design, Synthesis and Delivery)
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19 pages, 5002 KiB  
Article
Synthesis of New Tricyclic 1,2-Thiazine Derivatives with Anti-Inflammatory Activity
by Jadwiga Maniewska, Benita Wiatrak, Żaneta Czyżnikowska and Berenika M. Szczęśniak-Sięga
Int. J. Mol. Sci. 2021, 22(15), 7818; https://doi.org/10.3390/ijms22157818 - 22 Jul 2021
Cited by 6 | Viewed by 2470
Abstract
New, tricyclic compounds containing a sulfonyl moiety in their structure, as potential safer COX inhibitors, were designed and synthesized. New derivatives have three conjugated rings and a sulfonyl group. A third ring, i.e., an oxazine, oxazepine or oxazocin, has been added to the [...] Read more.
New, tricyclic compounds containing a sulfonyl moiety in their structure, as potential safer COX inhibitors, were designed and synthesized. New derivatives have three conjugated rings and a sulfonyl group. A third ring, i.e., an oxazine, oxazepine or oxazocin, has been added to the 1,2-benzothiazine skeleton. Their anti-COX-1/COX-2 and cytotoxic effects in vitro on NHDF cells, together with the ability to interact with model membranes and the influence on reactive oxygen species and nitric oxide, were studied. Additionally, a molecular docking study was performed to understand the binding interaction of the compounds with the active site of cyclooxygenases. For the abovementioned biological evaluation of new tricyclic 1,2-benzothiazine derivatives, the following techniques and procedures were employed: the differential scanning calorimetry, the COX colorimetric inhibitor screening assay, the MTT, DCF-DA and Griess assays. All of the compounds studied demonstrated preferential inhibition of COX-2 compared to COX-1. Moreover, all the examined tricyclic 1,2-thiazine derivatives interacted with the phospholipid model membranes. Finally, they neither have cytotoxic potency, nor demonstrate significant influence on the level of reactive oxygen species or nitric oxide. Overall, the tricyclic 1,2-thiazine derivatives are good starting points for future pharmacological tests as a group of new anti-inflammatory agents. Full article
(This article belongs to the Special Issue Drug Design, Synthesis and Delivery)
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31 pages, 3225 KiB  
Article
Novel (+)-Neoisopulegol-Based O-Benzyl Derivatives as Antimicrobial Agents
by Tam Minh Le, Thu Huynh, Fatima Zahra Bamou, András Szekeres, Ferenc Fülöp and Zsolt Szakonyi
Int. J. Mol. Sci. 2021, 22(11), 5626; https://doi.org/10.3390/ijms22115626 - 26 May 2021
Cited by 4 | Viewed by 3206
Abstract
Discovery of novel antibacterial agents with new structures, which combat pathogens is an urgent task. In this study, a new library of (+)-neoisopulegol-based O-benzyl derivatives of aminodiols and aminotriols was designed and synthesized, and their antimicrobial activity against different bacterial and fungal [...] Read more.
Discovery of novel antibacterial agents with new structures, which combat pathogens is an urgent task. In this study, a new library of (+)-neoisopulegol-based O-benzyl derivatives of aminodiols and aminotriols was designed and synthesized, and their antimicrobial activity against different bacterial and fungal strains were evaluated. The results showed that this new series of synthetic O-benzyl compounds exhibit potent antimicrobial activity. Di-O-benzyl derivatives showed high activity against Gram-positive bacteria and fungi, but moderate activity against Gram-negative bacteria. Therefore, these compounds may serve a good basis for antibacterial and antifungal drug discovery. Structure–activity relationships were also studied from the aspects of stereochemistry of the O-benzyl group on cyclohexane ring and the substituent effects on the ring system. Full article
(This article belongs to the Special Issue Drug Design, Synthesis and Delivery)
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31 pages, 42438 KiB  
Article
Hyaluronic Acid-Targeted Stimuli-Sensitive Nanomicelles Co-Encapsulating Paclitaxel and Ritonavir to Overcome Multi-Drug Resistance in Metastatic Breast Cancer and Triple-Negative Breast Cancer Cells
by Vrinda Gote, Amar Deep Sharma and Dhananjay Pal
Int. J. Mol. Sci. 2021, 22(3), 1257; https://doi.org/10.3390/ijms22031257 - 27 Jan 2021
Cited by 25 | Viewed by 4359
Abstract
Active targeting and overcoming multi-drug resistance (MDR) can be some of the important attributes of targeted therapy for metastatic breast cancer (MBC) and triple-negative breast cancer (TNBC) treatment. In this study, we constructed a hyaluronic acid (HA)-decorated mixed nanomicelles-encapsulating chemotherapeutic agent paclitaxel (PTX) [...] Read more.
Active targeting and overcoming multi-drug resistance (MDR) can be some of the important attributes of targeted therapy for metastatic breast cancer (MBC) and triple-negative breast cancer (TNBC) treatment. In this study, we constructed a hyaluronic acid (HA)-decorated mixed nanomicelles-encapsulating chemotherapeutic agent paclitaxel (PTX) and P-glycoprotein inhibitor ritonavir (RTV). HA was conjugated to poly (lactide) co-(glycolide) (PLGA) polymer by disulfide bonds (HA-ss-PLGA). HA is a natural ligand for CD44 receptors overexpressed in breast cancer cells. Disulfide bonds undergo rapid reduction in the presence of glutathione, present in breast cancer cells. The addition of RTV can inhibit the P-gp and CYP3A4-mediated metabolism of PTX, thus aiding in reversing MDR and sensitizing the cells toward PTX. An in vitro uptake and cytotoxicity study in MBC MCF-7 and TNBC MDA-MB-231 cell lines demonstrated the effective uptake of the nanomicelles and drug PTX compared to non-neoplastic breast epithelium MCF-12A cells. Interestingly, in vitro potency determination showed a reduction in mitochondrial membrane potential and reactive oxygen species in breast cancer cell lines, indicating effective apoptosis of cancer cells. Thus, stimuli-sensitive nanomicelles along with HA targeting and RTV addition can effectively serve as a chemotherapeutic drug delivery agent for MBC and TNBC. Full article
(This article belongs to the Special Issue Drug Design, Synthesis and Delivery)
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Review

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16 pages, 1717 KiB  
Review
Btk Inhibitors: A Medicinal Chemistry and Drug Delivery Perspective
by Chiara Brullo, Carla Villa, Bruno Tasso, Eleonora Russo and Andrea Spallarossa
Int. J. Mol. Sci. 2021, 22(14), 7641; https://doi.org/10.3390/ijms22147641 - 16 Jul 2021
Cited by 42 | Viewed by 6281
Abstract
In the past few years, Bruton’s tyrosine Kinase (Btk) has emerged as new target in medicinal chemistry. Since approval of ibrutinib in 2013 for treatment of different hematological cancers (as leukemias and lymphomas), two other irreversible Btk inhibitors have been launched on the [...] Read more.
In the past few years, Bruton’s tyrosine Kinase (Btk) has emerged as new target in medicinal chemistry. Since approval of ibrutinib in 2013 for treatment of different hematological cancers (as leukemias and lymphomas), two other irreversible Btk inhibitors have been launched on the market. In the attempt to overcome irreversible Btk inhibitor limitations, reversible compounds have been developed and are currently under evaluation. In recent years, many Btk inhibitors have been patented and reported in the literature. In this review, we summarized the (ir)reversible Btk inhibitors recently developed and studied clinical trials and preclinical investigations for malignancies, chronic inflammation conditions and SARS-CoV-2 infection, covering advances in the field of medicinal chemistry. Furthermore, the nanoformulations studied to increase ibrutinib bioavailability are reported. Full article
(This article belongs to the Special Issue Drug Design, Synthesis and Delivery)
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20 pages, 2356 KiB  
Review
Delivery of Orally Administered Digestible Antibodies Using Nanoparticles
by Toshihiko Tashima
Int. J. Mol. Sci. 2021, 22(7), 3349; https://doi.org/10.3390/ijms22073349 - 25 Mar 2021
Cited by 25 | Viewed by 4945
Abstract
Oral administration of medications is highly preferred in healthcare owing to its simplicity and convenience; however, problems of drug membrane permeability can arise with any administration method in drug discovery and development. In particular, commonly used monoclonal antibody (mAb) drugs are directly injected [...] Read more.
Oral administration of medications is highly preferred in healthcare owing to its simplicity and convenience; however, problems of drug membrane permeability can arise with any administration method in drug discovery and development. In particular, commonly used monoclonal antibody (mAb) drugs are directly injected through intravenous or subcutaneous routes across physical barriers such as the cell membrane, including the epithelium and endothelium. However, intravenous administration has disadvantages such as pain, discomfort, and stress. Oral administration is an ideal route for mAbs. Nonetheless, proteolysis and denaturation, in addition to membrane impermeability, pose serious challenges in delivering peroral mAbs to the systemic circulation, biologically, through enzymatic and acidic blocks and, physically, through the small intestinal epithelium barrier. A number of clinical trials have been performed using oral mAbs for the local treatment of gastrointestinal diseases, some of which have adopted capsules or tablets as formulations. Surprisingly, no oral mAbs have been approved clinically. An enteric nanodelivery system can protect cargos from proteolysis and denaturation. Moreover, mAb cargos released in the small intestine may be delivered to the systemic circulation across the intestinal epithelium through receptor-mediated transcytosis. Oral Abs in milk are transported by neonatal Fc receptors to the systemic circulation in neonates. Thus, well-designed approaches can establish oral mAb delivery. In this review, I will introduce the implementation and possibility of delivering orally administered mAbs with or without nanoparticles not only to the local gastrointestinal tract but also to the systemic circulation. Full article
(This article belongs to the Special Issue Drug Design, Synthesis and Delivery)
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