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Pharmaceuticals
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Drug Candidates for the Treatment of HIV/AIDS
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Drug Candidates for the Treatment of HIV/AIDS

A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: closed (31 July 2022) | Viewed by 9663

Special Issue Editors

Prof. Dr. Dongwei Kang

E-Mail Website
Guest Editor
Key Laboratory of Chemical Biology (Ministry of Education), Department of Medicinal Chemistry, School of Pharmaceutical Sciences, Cheeloo College of Medicine, Shandong University, 44 West Culture Road, Jinan 250012, China
Interests: drug discovery; drug design; antiviral; HIV-1/AIDS
Special Issues, Collections and Topics in MDPI journals
Dr. Boshi Huang

E-Mail Website
Guest Editor
Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond, VA 23298, USA
Interests: medicinal chemistry; organic chemistry; natural product chemistry

Special Issue Information

Dear Colleagues,

HIV attacks the human immune system and weakens the body’s defences against infections and certain cancers. Up to now, about 30 antiretroviral drugs have been approved by the U.S. Food and Drug Administration. These molecules target the HIV replicative cycle at five different steps: (i) receptor and coreceptor recognition, and attachment; (ii) fusion; (iii) reverse transcription; (iv) integration; and (v) maturation. Powerful combinatorial antiretroviral therapy(cART) has had considerable success in controlling HIV infection. However, the emergence of extensively cross-resistant strains of HIV-1 and adverse effects of

long-term use of these drug regimens, leading to poor patient compliance. Therefore, there is an urgent need for new anti-HIV drug candidates with increased potency, novel targets, improved pharmacokinetic properties, and reduced side effects.

In this thematic issue, we welcome high-quality reviews and research articles developing novel drug candidates for the treatment of HIV.The topics of this special issue include, but are not limited to:

  1. Rational design and discovery of anti-HIV/AIDS agents;
  2. Natural products in anti-HIV/AIDS inhibitor discovery;
  3. Drug repositioning in anti-HIV/AIDS drug discovery;
  4. Virtual screening in discovery of novel anti-HIV/AIDS agents;
  5. New technologies and methods in anti-HIV/AIDS inhibitor discovery;
  6. Synthetic route discovery and optimization of anti-HIV/AIDS drugs.

Dr. Dongwei Kang
Dr. Boshi Huang
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. Pharmaceuticals 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 2900 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

  • HIV-1
  • AIDS
  • drug discovery
  • drug design
  • drug repositioning
  • natural products
  • virtual screening
  • new technologies

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Published Papers (3 papers)

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Research

19 pages, 10820 KiB  
Article
Identification of Novel Diarylpyrimidines as Potent HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors by Exploring the Primer Grip Region
by Tao Zhang, Zhongxia Zhou, Fabao Zhao, Zihao Sang, Erik De Clercq, Christophe Pannecouque, Dongwei Kang, Peng Zhan and Xinyong Liu
Pharmaceuticals 2022, 15(11), 1438; https://doi.org/10.3390/ph15111438 - 19 Nov 2022
Cited by 1 | Viewed by 2445
Abstract
HIV-1 reverse transcriptase (RT) plays a crucial role in the viral replication cycle, and RT inhibitors can represent a promising pathway in treating AIDS. To explore the primer grip region of HIV-1 RT, using -CH2O- as a linker, substituted benzene or [...] Read more.
HIV-1 reverse transcriptase (RT) plays a crucial role in the viral replication cycle, and RT inhibitors can represent a promising pathway in treating AIDS. To explore the primer grip region of HIV-1 RT, using -CH2O- as a linker, substituted benzene or pyridine rings were introduced into the left wing of diarylpyrimidines (DAPYs). A total of 17 compounds with new structures were synthesized. It showed that all compounds exhibited anti-HIV-1 (wild-type) activity values ranging from 7.6–199.0 nM. Among them, TF2 (EC50 = 7.6 nM) showed the most potent activity, which was better than that of NVP (EC50 = 122.6 nM). Notably, compared with RPV (CC50 = 3.98 μM), TF2 (CC50 > 279,329.6 nM) showed low cytotoxicity. For HIV-1 mutant strains K103N and E138K, most compounds showed effective activities. Especially for K103N, TF2 (EC50 = 28.1 nM), TF12 (EC50 = 34.7 nM) and TF13 (EC50 = 28.0 nM) exhibited outstanding activity, being superior to that of NVP (EC50 = 7495.1 nM) and EFV (EC50 = 95.1 nM). Additionally, TF2 also showed the most potent activity against E138K (EC50 = 44.0 nM) and Y181C mutant strains (EC50 = 139.3 nM). In addition, all the compounds showed strong enzyme inhibition (IC50 = 0.036–0.483 μM), which demonstrated that their target was HIV-1 RT. Moreover, molecular dynamics simulation studies were implemented to predict the binding mode of TF2 in the binding pocket of wild-type and K103N HIV-1 RT. Full article
(This article belongs to the Special Issue Drug Candidates for the Treatment of HIV/AIDS)
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16 pages, 3711 KiB  
Article
A Protein-Based, Long-Acting HIV-1 Fusion Inhibitor with an Improved Pharmacokinetic Profile
by Wei Xu, Zhe Cong, Qianyu Duan, Qian Wang, Shan Su, Rui Wang, Lu Lu, Jing Xue and Shibo Jiang
Pharmaceuticals 2022, 15(4), 424; https://doi.org/10.3390/ph15040424 - 30 Mar 2022
Cited by 4 | Viewed by 2913
Abstract
Recently, a series of highly effective peptide- or protein-based HIV fusion inhibitors have been identified. However, due to their short half-life, their clinical application is limited. Therefore, the development of long-acting HIV fusion inhibitors is urgently needed. Here, we designed and constructed a [...] Read more.
Recently, a series of highly effective peptide- or protein-based HIV fusion inhibitors have been identified. However, due to their short half-life, their clinical application is limited. Therefore, the development of long-acting HIV fusion inhibitors is urgently needed. Here, we designed and constructed a protein-based, long-acting HIV fusion inhibitor, termed FLT (FN3-L35-T1144), consisting of a monobody, FN3, which contains an albumin-binding domain (ABD), a 35-mer linker (L35), and a peptide-based HIV fusion inhibitor, T1144. We found that FLT bound, via its FN3 component, with human serum albumin (HSA) in a reversible manner, thus maintaining the high efficiency of T1144 against infection by both HIV-1 IIIB (X4) and Bal (R5) strains with IC50 of 11.6 nM and 15.3 nM, respectively, and remarkably prolonging the half-life of T1144 (~27 h in SD rats). This approach affords protein-based HIV fusion inhibitors with much longer half-life compared to enfuvirtide, a peptide-based HIV fusion inhibitor approved for use in clinics. Therefore, FLT is a promising candidate as a new protein-based anti-HIV drug with an improved pharmacokinetic profile. Full article
(This article belongs to the Special Issue Drug Candidates for the Treatment of HIV/AIDS)
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20 pages, 2891 KiB  
Article
HIV-1 Protease and Reverse Transcriptase Inhibitory Activities of Curcuma aeruginosa Roxb. Rhizome Extracts and the Phytochemical Profile Analysis: In Vitro and In Silico Screening
by Chanin Sillapachaiyaporn, Panthakarn Rangsinth, Sunita Nilkhet, Nuntanat Moungkote and Siriporn Chuchawankul
Pharmaceuticals 2021, 14(11), 1115; https://doi.org/10.3390/ph14111115 - 31 Oct 2021
Cited by 11 | Viewed by 3305
Abstract
Human immunodeficiency virus type-1 (HIV-1) infection causes acquired immunodeficiency syndrome (AIDS). Currently, several anti-retroviral drugs are available, but adverse effects of these drugs have been reported. Herein, we focused on the anti-HIV-1 activity of Curcuma aeruginosa Roxb. (CA) extracted by hexane (CA-H), ethyl [...] Read more.
Human immunodeficiency virus type-1 (HIV-1) infection causes acquired immunodeficiency syndrome (AIDS). Currently, several anti-retroviral drugs are available, but adverse effects of these drugs have been reported. Herein, we focused on the anti-HIV-1 activity of Curcuma aeruginosa Roxb. (CA) extracted by hexane (CA-H), ethyl acetate (CA-EA), and methanol (CA-M). The in vitro HIV-1 protease (PR) and HIV-1 reverse transcriptase (RT) inhibitory activities of CA extracts were screened. CA-M potentially inhibited HIV-1 PR (82.44%) comparable to Pepstatin A (81.48%), followed by CA-EA (67.05%) and CA-H (47.6%), respectively. All extracts exhibited moderate inhibition of HIV-1 RT (64.97 to 76.93%). Besides, phytochemical constituents of CA extracts were identified by GC-MS and UPLC-HRMS. Fatty acids, amino acids, and terpenoids were the major compounds found in the extracts. Furthermore, drug-likeness parameters and the ability of CA-identified compounds on blocking of the HIV-1 PR and RT active sites were in silico investigated. Dihydroergocornine, 3β,6α,7α-trihydroxy-5β-cholan-24-oic acid, and 6β,11β,16α,17α,21-Pentahydroxypregna-1,4-diene-3,20-dione-16,17-acetonide showed strong binding affinities at the active residues of both HIV-1 PR and RT. Moreover, antioxidant activity of CA extracts was determined. CA-EA exhibited the highest antioxidant activity, which positively related to the amount of total phenolic content. This study provided beneficial data for anti-HIV-1 drug discovery from CA extracts. Full article
(This article belongs to the Special Issue Drug Candidates for the Treatment of HIV/AIDS)
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