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Molecules
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Design, Synthesis and Structure-Activity Relationship Studies of Enzyme Inhibitors
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Design, Synthesis and Structure-Activity Relationship Studies of Enzyme Inhibitors

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

Deadline for manuscript submissions: closed (31 July 2023) | Viewed by 4880

Special Issue Editors

Dr. Ajmal Khan

E-Mail Website
Guest Editor
Natural and Medical Sciences Research Center, University of Nizwa, P.O. Box 33, Birkat Al Mauz, Nizwa 616, Oman
Interests: enzyme inhibition; enzyme kinetics; molecular docking; in vitro and in vivo studies
Special Issues, Collections and Topics in MDPI journals
Dr. Sobia Halim

E-Mail Website
Guest Editor
Natural and Medical Sciences Research Center, University of Nizwa, P.O. Box 33, Birkat Al Mauz, Nizwa 616, Oman
Interests: computational analysis; in silico; MD simulation; homology modeling
Special Issues, Collections and Topics in MDPI journals
Dr. Najeeb Ur Rehman

E-Mail Website
Guest Editor
Natural and Medical Sciences Research Center, University of Nizwa, P.O. Box 33, Birkat Al Mauz 616, Nizwa, Oman
Interests: synthesis; natural products; isolation; NMR analysis; chromatographic techniques
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Plant-based natural products continue to be major sources of bioactive constituents that offer countless opportunities in the pharmaceutical field for researchers and scientists to isolate new drugs as well as serve as drug candidates for the prevention and treatment of various long-lasting diseases. The deficiencies or hyperfunctions of enzymes cause severe chronic diseases. Enzymes' activities can be blocked or modulated by specific inhibitors. Enzyme inhibition is an important area of pharmaceutical research since studies in this field have already led to the discovery of a wide variety of drugs useful in several diseases. Specific inhibitors interact with enzymes and block their activity towards their corresponding natural substrates. The importance of enzyme inhibitors as drugs is enormous since these molecules have been used for treating numerous physiological conditions. With the help of molecular docking (in silico methods), which have gained great importance in the prediction of novel drugs, it has become possible to investigate and examine the various molecular targets of individual phytochemical constituents and determine their binding affinities.

This Special Issue is intended to present and discuss high-quality, original research articles, or review articles focused on new, novel, and known active enzyme inhibitors of natural and synthetic origin. There is also a lot of interest to discover new potential enzyme inhibitors from medicinal plants and synthesis. 

Potential topics include, but are not limited to:

  • Enzyme inhibitors from natural sources.
  • Synthetic compounds with potential enzyme activities.
  • Structure-activity relationship studies of enzyme inhibitors.
  • Molecular docking and in silico studies
  • In vitro and in vivo assays
  • Medicinal plants and their constituents with pharmacological activities.

Dr. Ajmal Khan
Dr. Sobia Halim
Dr. Najeeb Ur Rehman
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
  • synthesis
  • enzyme inhibition
  • medicinal plants
  • pharmacokinetics
  • in vitro
  • in vivo
  • in silico
  • pharmacophore modeling
  • molecular docking

Published Papers (3 papers)

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Research

17 pages, 4043 KiB  
Article
A Combined Experimental and Computational Study of Novel Benzotriazinone Carboxamides as Alpha-Glucosidase Inhibitors
by Zunera Khalid, Syed Salman Shafqat, Hafiz Adnan Ahmad, Munawar Ali Munawar, Sadaf Mutahir, Safaa M. Elkholi, Syed Rizwan Shafqat, Rahila Huma and Abdullah Mohammed Asiri
Molecules 2023, 28(18), 6623; https://doi.org/10.3390/molecules28186623 - 14 Sep 2023
Viewed by 885
Abstract
Diabetes is a chronic metabolic disorder of the endocrine system characterized by persistent hyperglycemia appears due to the deficiency or ineffective use of insulin. The glucose level of diabetic patients increases after every meal and medically recommended drugs are used to control hyperglycemia. [...] Read more.
Diabetes is a chronic metabolic disorder of the endocrine system characterized by persistent hyperglycemia appears due to the deficiency or ineffective use of insulin. The glucose level of diabetic patients increases after every meal and medically recommended drugs are used to control hyperglycemia. Alpha-glucosidase inhibitors are used as antidiabetic medicine to delay the hydrolysis of complex carbohydrates. Acarbose, miglitol, and voglibose are commercial drugs but patients suffer side effects of flatulence, bloating, diarrhea, and loss of hunger. To explore a new antidiabetic drug, a series of benzotriazinone carboxamides was synthesized and their alpha-glucosidase inhibition potentials were measured using in vitro experiments. The compounds 14k and 14l were found to be strong inhibitors compared to the standard drug acarbose with IC50 values of 27.13 ± 0.12 and 32.14 ± 0.11 μM, respectively. In silico study of 14k and 14l was carried out using molecular docking to identify the type of interactions developed between these compounds and enzyme sites. Both potent compounds 14k and 14l exhibited effective docking scores by making their interactions with selected amino acid residues. Chemical hardness and orbital energy gap values were investigated using DFT studies and results depicted affinity of 14k and 14l towards biological molecules. All computational findings were found to be in good agreement with in vitro results. Full article
(This article belongs to the Special Issue Design, Synthesis and Structure-Activity Relationship Studies of Enzyme Inhibitors)
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17 pages, 3446 KiB  
Article
Green Synthesis, Characterization, Antioxidant, Antibacterial and Enzyme Inhibition Effects of Chestnut (Castanea sativa) Honey-Mediated Silver Nanoparticles
by Merve Keskin, Gülşen Kaya, Sinan Bayram, Anna Kurek-Górecka and Paweł Olczyk
Molecules 2023, 28(6), 2762; https://doi.org/10.3390/molecules28062762 - 18 Mar 2023
Cited by 8 | Viewed by 2286
Abstract
In this study, chestnut honey-based silver nanoparticles (CH-AgNPs) were synthesized at different temperatures (30, 60 and 90 °C) and these nanoparticles were characterized by different techniques such as UV–vis spectrophotometer, Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) and energy dispersive X-ray [...] Read more.
In this study, chestnut honey-based silver nanoparticles (CH-AgNPs) were synthesized at different temperatures (30, 60 and 90 °C) and these nanoparticles were characterized by different techniques such as UV–vis spectrophotometer, Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM) and energy dispersive X-ray (EDX). The DPPH free radical scavenging assay was used to determine the antioxidant activity of the obtained nanoparticles. The inhibition effects of these nanoparticles for some clinically important enzymes such as myeloperoxidase and collagenase were investigated. In addition, the disk diffusion method (DDM), agar well diffusion (AWD), and minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) techniques were used to determine the antibacterial activity of CH-AgNPs. In honey-based silver nanoparticle production processes using green synthesis, it was determined that the nanoparticle sizes decreased from 55 to 27 nm with an increase in temperature. In addition, it was determined that the rate of inhibition of myeloperoxidase (36.4% to 34.0%) and collagenase enzymes (74.2% to 68.7%) increased with a decrease in particle size. As a result of the antibacterial activity tests, it was observed that CH-AgNPs have antibacterial activity against all target pathogens including Gram-positive and Gram-negative bacteria. The obtained results show that CH-AgNPs produced using chestnut honey have the potential to be used in fields such as medicine, pharmacy and cosmetic technology. Full article
(This article belongs to the Special Issue Design, Synthesis and Structure-Activity Relationship Studies of Enzyme Inhibitors)
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17 pages, 7730 KiB  
Article
Design, Synthesis, Crystal Structure, In Vitro and In Silico Evaluation of New N′-Benzylidene-4-tert-butylbenzohydrazide Derivatives as Potent Urease Inhibitors
by Sajjad Ahmad, Momin Khan, Najeeb Ur Rehman, Muhammad Ikram, Sadia Rehman, Mahboob Ali, Jalal Uddin, Ajmal Khan, Aftab Alam and Ahmed Al-Harrasi
Molecules 2022, 27(20), 6906; https://doi.org/10.3390/molecules27206906 - 14 Oct 2022
Cited by 9 | Viewed by 1272
Abstract
Background: Hydrazides play a vital role in making biologically active compounds in various fields of chemistry. These determine antioxidant, antidepressant, antimalarial, anti-inflammatory, antiglycating, and antimicrobial activity. In the present study, twenty-three new N′ benzylidene-4-(tert-butyl)benzohydrazide derivatives (4–26) were synthesized by [...] Read more.
Background: Hydrazides play a vital role in making biologically active compounds in various fields of chemistry. These determine antioxidant, antidepressant, antimalarial, anti-inflammatory, antiglycating, and antimicrobial activity. In the present study, twenty-three new N′ benzylidene-4-(tert-butyl)benzohydrazide derivatives (4–26) were synthesized by the condensation of aromatic aldehydes and commercially available 4-(tert-butyl)benzoic acid. All the target compounds were successfully synthesized from good to excellent yield; all synthesized derivatives were characterized via spectroscopic techniques such as HREI-MS and 1H-NMR. Synthesized compounds were evaluated for in vitro urease inhibition. All synthesized derivatives demonstrated good inhibitory activities in the range of IC50 = 13.33 ± 0.58–251.74 ± 6.82 µM as compared with standard thiourea having IC50 = 21.14 ± 0.425 µM. Two compounds, 6 and 25, were found to be more active than standard. SAR revealed that electron donating groups in phenyl ring have more influence on enzyme inhibition. However, to gain insight into the participation of different substituents in synthesized derivatives on the binding interactions with urease enzyme, in silico (computer simulation) molecular modeling analysis was carried out. Full article
(This article belongs to the Special Issue Design, Synthesis and Structure-Activity Relationship Studies of Enzyme Inhibitors)
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