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269 Results Found

  • Article
  • Open Access
31 Citations
4,152 Views
17 Pages

Synthesis, ADMET Properties, and In Vitro Antimicrobial and Antibiofilm Activity of 5-Nitro-2-thiophenecarbaldehyde N-((E)-(5-Nitrothienyl)methylidene)hydrazone (KTU-286) against Staphylococcus aureus with Defined Resistance Mechanisms

  • Povilas Kavaliauskas,
  • Birute Grybaite,
  • Vytautas Mickevicius,
  • Ruta Petraitiene,
  • Ramune Grigaleviciute,
  • Rita Planciuniene,
  • Philip Gialanella,
  • Alius Pockevicius and
  • Vidmantas Petraitis

17 September 2020

The emergence of drug-resistant Staphylococcus aureus is responsible for high morbidity and mortality worldwide. New therapeutic options are needed to fight the increasing antimicrobial resistance among S. aureus in the clinical setting. We, therefor...

  • Article
  • Open Access
1,935 Views
17 Pages

Evaluation of Quinazolin-2,4-Dione Derivatives as Promising Antibacterial Agents: Synthesis, In Vitro, In Silico ADMET and Molecular Docking Approaches

  • Aboubakr H. Abdelmonsef,
  • Mohamed El-Naggar,
  • Amal O. A. Ibrahim,
  • Asmaa S. Abdelgeliel,
  • Ihsan A. Shehadi,
  • Ahmed M. Mosallam and
  • Ahmed Khodairy

22 November 2024

A series of new quinazolin-2,4-dione derivatives incorporating amide/eight-membered nitrogen-heterocycles 2a–c, in addition, acylthiourea/amide/dithiolan-4-one and/or phenylthiazolidin-4-one 3a–d and 4a–d. The starting compound 1 wa...

  • Article
  • Open Access
3 Citations
4,215 Views
13 Pages

25 February 2023

Legal highs present a great threat to health, especially in groups of people experimenting with psychoactive substances. The lack of available knowledge on the biotransformation of these substances necessitates symptomatic treatment in the event of i...

  • Article
  • Open Access
33 Citations
4,443 Views
22 Pages

In-Vitro, In-Vivo, Molecular Docking and ADMET Studies of 2-Substituted 3,7-Dihydroxy-4H-chromen-4-one for Oxidative Stress, Inflammation and Alzheimer’s Disease

  • Mater H. Mahnashi,
  • Mohammed Abdulrahman Alshahrani,
  • Mohammed H. Nahari,
  • Syed Shams ul Hassan,
  • Muhammad Saeed Jan,
  • Muhammad Ayaz,
  • Farhat Ullah,
  • Osama M. Alshehri,
  • Mohammad Ali Alshehri and
  • Abdul Sadiq
  • + 1 author

2 November 2022

Plants’ bioactives are well-known safe drugs for vital diseases. Flavones and Flavonoid-rich dietary supplements are known to exhibit neuroprotective potential. In this study, we isolated a flavone 2-(3,4-dimethoxyphenyl)-3,7-dihydroxy-4H-chrom...

  • Article
  • Open Access
4 Citations
1,864 Views
13 Pages

27 May 2024

Plakortinic acids C (1) and D (2), an unseparable pair of endoperoxide polyketides isolated and purified from the symbiotic association of Caribbean Sea sponges Plakortis symbiotica-Xestospongia deweerdtae, underwent in vitro evaluation for antiplasm...

  • Article
  • Open Access
36 Citations
5,101 Views
16 Pages

Compound Prunetin Induces Cell Death in Gastric Cancer Cell with Potent Anti-Proliferative Properties: In Vitro Assay, Molecular Docking, Dynamics, and ADMET Studies

  • Preethi Vetrivel,
  • Seong Min Kim,
  • Sang Eun Ha,
  • Hun Hwan Kim,
  • Pritam Bhagwan Bhosale,
  • Kalaiselvi Senthil and
  • Gon Sup Kim

21 July 2020

Gastric cancer is the common type of malignancy positioned at second in mortality rate causing burden worldwide with increasing treatment options. Prunetin (PRU) is an O-methylated flavonoid that belongs to the group of isoflavone executing beneficia...

  • Article
  • Open Access
51 Citations
4,565 Views
25 Pages

The Assessment of Anticancer and VEGFR-2 Inhibitory Activities of a New 1H-Indole Derivative: In Silico and In Vitro Approaches

  • Eslam B. Elkaeed,
  • Reda G. Yousef,
  • Hazem Elkady,
  • Ibraheem M. M. Gobaara,
  • Aisha A. Alsfouk,
  • Dalal Z. Husein,
  • Ibrahim M. Ibrahim,
  • Ahmed M. Metwaly and
  • Ibrahim H. Eissa

17 July 2022

Corresponding to the reported features of anti-VEGFR-2-approved compounds, a new 1H-indole derivative (compound 7) was designed. The inhibitory potential of the designed compound was revealed via a molecular docking study that showed the appropriate...

  • Article
  • Open Access
30 Citations
6,568 Views
14 Pages

Microwave-Assisted Facile Synthesis, Anticancer Evaluation and Docking Study of N-((5-(Substituted methylene amino)-1,3,4-thiadiazol-2-yl)methyl) Benzamide Derivatives

  • Shailee V. Tiwari,
  • Sumaiya Siddiqui,
  • Julio A. Seijas,
  • M. Pilar Vazquez-Tato,
  • Aniket P. Sarkate,
  • Deepak K. Lokwani and
  • Anna Pratima G. Nikalje

In the present work, 12 novel Schiff’s bases containing a thiadiazole scaffold and benzamide groups coupled through appropriate pharmacophore were synthesized. These moieties are associated with important biological properties. A facile, solvent-free...

  • Article
  • Open Access
108 Citations
5,845 Views
22 Pages

Design, Synthesis, Docking, DFT, MD Simulation Studies of a New Nicotinamide-Based Derivative: In Vitro Anticancer and VEGFR-2 Inhibitory Effects

  • Eslam B. Elkaeed,
  • Reda G. Yousef,
  • Hazem Elkady,
  • Ibraheem M. M. Gobaara,
  • Bshra A. Alsfouk,
  • Dalal Z. Husein,
  • Ibrahim M. Ibrahim,
  • Ahmed M. Metwaly and
  • Ibrahim H. Eissa

19 July 2022

A nicotinamide-based derivative was designed as an antiproliferative VEGFR-2 inhibitor with the key pharmacophoric features needed to interact with the VEGFR-2 catalytic pocket. The ability of the designed congener ((E)-N-(4-(1-(2-(4-benzamidobenzoyl...

  • Article
  • Open Access
46 Citations
2,961 Views
22 Pages

(E)-N-(3-(1-(2-(4-(2,2,2-Trifluoroacetamido)benzoyl)hydrazono)ethyl)phenyl)nicotinamide: A Novel Pyridine Derivative for Inhibiting Vascular Endothelial Growth Factor Receptor-2: Synthesis, Computational, and Anticancer Studies

  • Reda G. Yousef,
  • Hazem Elkady,
  • Eslam B. Elkaeed,
  • Ibraheem M. M. Gobaara,
  • Hanan A. Al-ghulikah,
  • Dalal Z. Husein,
  • Ibrahim M. Ibrahim,
  • Ahmed M. Metwaly and
  • Ibrahim H. Eissa

9 November 2022

(E)-N-(3-(1-(2-(4-(2,2,2-Trifluoroacetamido)benzoyl)hydrazono)ethyl)phenyl)nicotinamide (compound 10) was designed as an antiangiogenic VEGFR-2 inhibitor with the essential pharmacophoric structural properties to interact with the catalytic pocket of...

  • Article
  • Open Access
18 Citations
4,838 Views
15 Pages

Antibacterial, Anticandidal, and Antibiofilm Potential of Fenchone: In Vitro, Molecular Docking and In Silico/ADMET Study

  • Wasim Ahmad,
  • Mohammad Azam Ansari,
  • Mohammad Yusuf,
  • Mohd Amir,
  • Shadma Wahab,
  • Prawez Alam,
  • Mohammad N. Alomary,
  • Abdulrahman A. Alhuwayri,
  • Maria Khan and
  • Maksood Ali
  • + 3 authors

14 September 2022

The aim of the present study is to investigate the effective antimicrobial and antibiofilm properties of fenchone, a biologically active bicyclic monoterpene, against infections caused by bacteria and Candida spp. The interactions between fenchone an...

  • Article
  • Open Access
5 Citations
2,310 Views
17 Pages

In Vitro Antibacterial Activity, Molecular Docking, and ADMET Analysis of Phytochemicals from Roots of Dovyalis abyssinica

  • Dereilo Bekere Belitibo,
  • Asfaw Meressa,
  • Abiy Abebe,
  • Temesgen Negassa,
  • Milkyas Endale,
  • Frehiwot Teka Assamo,
  • Messay Wolde-Mariam,
  • Temesgen Abdisa Ayana,
  • Marcel Frese and
  • Negera Abdissa
  • + 1 author

27 November 2024

Dovyalis abyssinica is widely used in Ethiopia for treating various human ailments, yet its pharmacological properties and chemical composition remain largely unexplored. The chromatographic separation of D. abyssinica roots extract afforded five com...

  • Article
  • Open Access
283 Views
14 Pages

Synthesis, In Vitro Antitumor Activity, and In Silico ADMET Evaluation of β-Lapachone-Based Thiosemicarbazones

  • Elizabete Silva de Sousa,
  • Edilane Almeida da Silva,
  • Délis Galvão Guimarães,
  • Ingrid Louise Santos de Souza,
  • Arlan de Assis Gonsalves,
  • Paulo Michel Pinheiro Ferreira,
  • Rayran Walter Ramos de Sousa,
  • Marcília Pinheiro da Costa and
  • Cleônia Roberta Melo Araújo

Background/Objectives: β-Lapachone and triapine are compounds with recognized antitumor potential—the former is an ortho-naphthoquinone, and the latter a thiosemicarbazone inhibitor of ribonucleotide reductase. This study aimed to synthesi...

  • Article
  • Open Access
3 Citations
2,749 Views
27 Pages

In Vitro Evaluation, Chemical Profiling, and In Silico ADMET Prediction of the Pharmacological Activities of Artemisia absinthium Root Extract

  • Asma N. Alsaleh,
  • Ibrahim M. Aziz,
  • Reem M. Aljowaie,
  • Rawan M. Alshalan,
  • Noorah A. Alkubaisi and
  • Mourad A. M. Aboul-Soud

7 December 2024

Artemisia absinthium L., is a plant with established pharmacological properties, but the A. absinthium root extract (AARE) remains unexplored. The aim of this study was to examine the chemical composition of AARE and assess its biological activity, w...

  • Article
  • Open Access
37 Citations
3,842 Views
19 Pages

Validation of the Antioxidant and Enzyme Inhibitory Potential of Selected Triterpenes Using In Vitro and In Silico Studies, and the Evaluation of Their ADMET Properties

  • Nilufar Z. Mamadalieva,
  • Fadia S. Youssef,
  • Hidayat Hussain,
  • Gokhan Zengin,
  • Adriano Mollica,
  • Nawal M. Al Musayeib,
  • Mohamed L. Ashour,
  • Bernhard Westermann and
  • Ludger A. Wessjohann

20 October 2021

The antioxidant and enzyme inhibitory potential of fifteen cycloartane-type triterpenes’ potentials were investigated using different assays. In the phosphomolybdenum method, cycloalpioside D (6) (4.05 mmol TEs/g) showed the highest activity. In 1,1-...

  • Review
  • Open Access
51 Citations
5,875 Views
35 Pages

Metabolism and Bioavailability of Olive Bioactive Constituents Based on In Vitro, In Vivo and Human Studies

  • Theodora Nikou,
  • Maria Eleni Sakavitsi,
  • Evangelos Kalampokis and
  • Maria Halabalaki

13 September 2022

Consumption of olive products has been established as a health-promoting dietary pattern due to their high content in compounds with eminent pharmacological properties and well-described bioactivities. However, their metabolism has not yet been fully...

  • Article
  • Open Access
23 Citations
5,178 Views
19 Pages

Coumarin-Based Sulfonamide Derivatives as Potential DPP-IV Inhibitors: Pre-ADME Analysis, Toxicity Profile, Computational Analysis, and In Vitro Enzyme Assay

  • Pallavi Kishor Vawhal,
  • Shailaja B. Jadhav,
  • Sumit Kaushik,
  • Kahnu Charan Panigrahi,
  • Chandan Nayak,
  • Humaira Urmee,
  • Sharuk L. Khan,
  • Falak A. Siddiqui,
  • Fahadul Islam and
  • Ibrahim Abdel Aziz Ibrahim
  • + 4 authors

19 January 2023

Recent research on dipeptidyl peptidase-IV (DPP-IV) inhibitors has made it feasible to treat type 2 diabetes mellitus (T2DM) with minimal side effects. Therefore, in the present investigation, we aimed to discover and develop some coumarin-based sulp...

  • Article
  • Open Access
13 Citations
5,556 Views
27 Pages

5-Arylideneimidazolones with Amine at Position 3 as Potential Antibiotic Adjuvants against Multidrug Resistant Bacteria

  • Aneta Kaczor,
  • Karolina Witek,
  • Sabina Podlewska,
  • Joanna Czekajewska,
  • Annamaria Lubelska,
  • Ewa Żesławska,
  • Wojciech Nitek,
  • Gniewomir Latacz,
  • Sandrine Alibert and
  • Jadwiga Handzlik
  • + 3 authors

26 January 2019

Searching for new chemosensitizers of bacterial multidrug resistance (MDR), chemical modifications of (Z)-5-(4-chlorobenzylidene)-2-(4-methylpiperazin-1-yl)-3H-imidazol-4(5H)-one (6) were performed. New compounds (7–17), with fused aromatic rin...

  • Article
  • Open Access
25 Citations
5,121 Views
26 Pages

Computer-Aided Studies for Novel Arylhydantoin 1,3,5-Triazine Derivatives as 5-HT6 Serotonin Receptor Ligands with Antidepressive-Like, Anxiolytic and Antiobesity Action In Vivo

  • Rafał Kurczab,
  • Wesam Ali,
  • Dorota Łażewska,
  • Magdalena Kotańska,
  • Magdalena Jastrzębska-Więsek,
  • Grzegorz Satała,
  • Małgorzata Więcek,
  • Annamaria Lubelska,
  • Gniewomir Latacz and
  • Jadwiga Handzlik
  • + 6 authors

3 October 2018

This study focuses on the design, synthesis, biological evaluation, and computer-aided structure-activity relationship (SAR) analysis for a novel group of aromatic triazine-methylpiperazines, with an hydantoin spacer between 1,3,5-traizine and the ar...

  • Article
  • Open Access
51 Citations
5,580 Views
27 Pages

Phytochemical Profile, In Vitro Bioactivity Evaluation, In Silico Molecular Docking and ADMET Study of Essential Oils of Three Vitex Species Grown in Tarai Region of Uttarakhand

  • Himani Karakoti,
  • Sonu Kumar Mahawer,
  • Monika Tewari,
  • Ravendra Kumar,
  • Om Prakash,
  • Mozaniel Santana de Oliveira and
  • Dharmendra Singh Rawat

27 September 2022

A comparative study of volatiles, antioxidant activity, phytotoxic activity, as well as in silico molecular docking and ADMET study, was conducted for essential oils from three Vitex species, viz., V. agnus-castus, V. negundo, and V. trifolia. Essent...

  • Article
  • Open Access
9 Citations
3,491 Views
20 Pages

Phytochemical Analysis, In Vitro Biological Activities, and Computer-Aided Analysis of Potentilla nepalensis Hook Compounds as Potential Melanoma Inhibitors Based on Molecular Docking, MD Simulations, and ADMET

  • Subhash Sharma,
  • Vikas Kumar,
  • Muhammad Yaseen,
  • Amr S. Abouzied,
  • Abgeena Arshad,
  • Mashooq Ahmad Bhat,
  • Ahmed M. Naglah,
  • Chirag N. Patel,
  • Prasanth Kumar Sivakumar and
  • Kamal Dev
  • + 2 authors

29 June 2023

Potentilla nepalensis Hook is a perennial Himalayan medicinal herb of the Rosaceae family. The present study aimed to evaluate biological activities such as the antioxidant, antibacterial, and anticancer activities of roots and shoots of P. nepalensi...

  • Correction
  • Open Access
616 Views
2 Pages

Correction: Mahnashi et al. In-Vitro, In-Vivo, Molecular Docking and ADMET Studies of 2-Substituted 3,7-Dihydroxy-4H-chromen-4-one for Oxidative Stress, Inflammation and Alzheimer’s Disease. Metabolites 2022, 12, 1055

  • Mater H. Mahnashi,
  • Mohammed Abdulrahman Alshahrani,
  • Mohammed H. Nahari,
  • Syed Shams ul Hassan,
  • Muhammad Saeed Jan,
  • Muhammad Ayaz,
  • Farhat Ullah,
  • Osama M. Alshehri,
  • Mohammad Ali Alshehri and
  • Abdul Sadiq
  • + 1 author

6 August 2025

There was an error in the original publication [...]

  • Article
  • Open Access
6 Citations
2,695 Views
14 Pages

Isopropyl Gallate, a Gallic Acid Derivative: In Silico and In Vitro Investigation of Its Effects on Leishmania major

  • Danielly Silva de Melo,
  • José Arimatéa de Oliveira Nery Neto,
  • Maisa de Sousa dos Santos,
  • Vinícius Duarte Pimentel,
  • Rita de Cássia Viana Carvalho,
  • Valéria Carlos de Sousa,
  • Ruy Gabriel Costa Sousa,
  • Lázaro Gomes do Nascimento,
  • Michel Muálem de Moraes Alves and
  • Fernando Aécio de Amorim Carvalho
  • + 2 authors

Isopropyl gallate (IPG) is a polyphenol obtained from alterations in the gallic acid molecule via acid catalysis with previously reported leishmanicidal and trypanocidal activities. The present study aims to evaluate in silico binding activity toward...

  • Article
  • Open Access
36 Citations
8,721 Views
19 Pages

New Thiazolyl-triazole Schiff Bases: Synthesis and Evaluation of the Anti-Candida Potential

  • Anca Stana,
  • Alexandra Enache,
  • Dan Cristian Vodnar,
  • Cristina Nastasă,
  • Daniela Benedec,
  • Ioana Ionuț,
  • Cezar Login,
  • Gabriel Marc,
  • Ovidiu Oniga and
  • Brîndușa Tiperciuc

22 November 2016

In the context of the dangerous phenomenon of fungal resistance to the available therapies, we present here the chemical synthesis of a new series of thiazolyl-triazole Schiff bases B1–B15, which were in vitro assessed for their anti-Candida potentia...

  • Article
  • Open Access
50 Citations
5,055 Views
12 Pages

Prediction of ACE-I Inhibitory Peptides Derived from Chickpea (Cicer arietinum L.): In Silico Assessments Using Simulated Enzymatic Hydrolysis, Molecular Docking and ADMET Evaluation

  • Jesús Gilberto Arámburo-Gálvez,
  • Aldo Alejandro Arvizu-Flores,
  • Feliznando Isidro Cárdenas-Torres,
  • Francisco Cabrera-Chávez,
  • Giovanni I. Ramírez-Torres,
  • Lilian Karem Flores-Mendoza,
  • Pedro Erick Gastelum-Acosta,
  • Oscar Gerardo Figueroa-Salcido and
  • Noé Ontiveros

27 May 2022

Chickpea (Cicer arietinum L.) peptides have shown in vitro potential to inhibit the angiotensin I-converting enzyme (ACE-I). However, the potential molecular interactions between chickpea peptides (CP) and ACE-I as well as their ADMET (absorption/dis...

  • Article
  • Open Access
32 Citations
4,789 Views
15 Pages

Evaluation of the Antioxidant, Antidiabetic, and Antiplasmodial Activities of Xanthones Isolated from Garcinia forbesii and Their In Silico Studies

  • Johanis Wairata,
  • Edwin Risky Sukandar,
  • Arif Fadlan,
  • Adi Setyo Purnomo,
  • Muhammad Taher and
  • Taslim Ersam

This study aimed to isolate xanthones from Garcinia forbesii and evaluated their activity in vitro and in silico. The isolated compounds were evaluated for their antioxidant activity by DPPH, ABTS and FRAP methods. The antidiabetic activity was perfo...

  • Article
  • Open Access
12 Citations
4,376 Views
17 Pages

Synthesis, In Silico Study, Antibacterial and Antifungal Activities of N-phenylbenzamides

  • Melanny Ika Sulistyowaty,
  • Galih Satrio Putra,
  • Tutuk Budiati,
  • Anastasia Wheni Indrianingsih,
  • Farida Anwari,
  • Dini Kesuma,
  • Katsuyoshi Matsunami and
  • Takayasu Yamauchi

1 February 2023

Antibiotic and antifungal resistance problems have been prevalent in recent decades. One of the efforts to solve the problems is to develop new medicines with more potent antibacterial and antifungal activity. N-phenylbenzamides have the potential to...

  • Article
  • Open Access
15 Citations
7,246 Views
16 Pages

Identification of Selective ERRγ Inverse Agonists

  • Jina Kim,
  • Chun Young Im,
  • Eun Kyung Yoo,
  • Min Jung Ma,
  • Sang-Bum Kim,
  • Eunmi Hong,
  • Jungwook Chin,
  • Hayoung Hwang,
  • Sungwoo Lee and
  • Sung Jin Cho
  • + 6 authors

12 January 2016

GSK5182 (4) is currently one of the lead compounds for the development of estrogen-related receptor gamma (ERRγ) inverse agonists. Here, we report the design, synthesis, pharmacological and in vitro absorption, distribution, metabolism, excretion, to...

  • Article
  • Open Access
1 Citations
772 Views
22 Pages

Polyphenols as Potential β-Lactamase Inhibitors: An Integrated Computational and Experimental Study

  • Fatima Mourabiti,
  • Fatimazahra Jouga,
  • Lorena G. Calvo,
  • Rosa-Antía Villarino,
  • Yassine Zouheir,
  • Abdelaziz Soukri,
  • Trinidad de Miguel and
  • Bouchra El Khalfi

15 November 2025

The production of β-lactamases is the main mechanism underlying carbapenem resistance. This study combined in silico and in vitro approaches to identify potential polyphenols as carbapenemase inhibitors. Molecular docking, molecular dynamics, an...

  • Article
  • Open Access
15 Citations
3,952 Views
18 Pages

10 November 2021

This study aimed to isolate polyprenylated benzophenones from the rootbark of Garcinia celebica and assess their activities in vitro and in silico. The antioxidant activity was evaluated by the DPPH, ABTS, and FRAP methods. The cytotoxicity was evalu...

  • Article
  • Open Access
23 Citations
3,364 Views
19 Pages

Elucidating the Glucokinase Activating Potentials of Naturally Occurring Prenylated Flavonoids: An Explicit Computational Approach

  • Kolade Olatubosun Faloye,
  • Boris Davy Bekono,
  • Emmanuel Gabriel Fakola,
  • Marcus Durojaye Ayoola,
  • Oyenike Idayat Bello,
  • Oluwabukunmi Grace Olajubutu,
  • Onikepe Deborah Owoseeni,
  • Shafi Mahmud,
  • Mohammed Alqarni and
  • Ahmad J. Obaidullah
  • + 2 authors

28 November 2021

Glucokinase activators are considered as new therapeutic arsenals that bind to the allosteric activator sites of glucokinase enzymes, thereby maximizing its catalytic rate and increasing its affinity to glucose. This study was designed to identify po...

  • Article
  • Open Access
11 Citations
3,826 Views
38 Pages

Preliminary Structure–Activity Relationship Study of the MMV Pathogen Box Compound MMV675968 (2,4-Diaminoquinazoline) Unveils Novel Inhibitors of Trypanosoma brucei brucei

  • Darline Dize,
  • Rolland Bantar Tata,
  • Rodrigue Keumoe,
  • Rufin Marie Kouipou Toghueo,
  • Mariscal Brice Tchatat,
  • Cyrille Ngansop Njanpa,
  • Vianey Claire Tchuenguia,
  • Lauve Tchokouaha Yamthe,
  • Patrick Valere Tsouh Fokou and
  • Fabrice Fekam Boyom
  • + 3 authors

4 October 2022

New drugs are urgently needed for the treatment of human African trypanosomiasis (HAT). In line with our quest for novel inhibitors of trypanosomes, a small library of analogs of the antitrypanosomal hit (MMV675968) available at MMV as solid material...

  • Article
  • Open Access
1,104 Views
24 Pages

Insights into the Structural Patterns in Human Glioblastoma Cell Line SF268 Activity and ADMET Prediction of Curcumin Derivatives

  • Lorena Coronado,
  • Johant Lakey-Beitia,
  • Marisin Pecchio,
  • Michelle G. Ng,
  • Ricardo Correa,
  • Gerardo Samudio-Ríos,
  • Jessica Cruz-Mora,
  • Arelys L. Fuentes,
  • K. S. Jagannatha Rao and
  • Carmenza Spadafora

Background/Objectives: Curcumin is a promising therapy for glioblastoma but is limited by poor water solubility, rapid metabolism, and low blood–brain barrier penetration. This study aimed to evaluate curcumin and six curcumin derivatives with...

  • Article
  • Open Access
3 Citations
2,289 Views
17 Pages

Integrated Approach to Cyclopiazonic Acid Cytotoxicity Using In Vitro (2D and 3D Models) and In Silico Methods

  • Carmen Martínez-Alonso,
  • Luana Izzo,
  • Yelko Rodríguez-Carrasco and
  • María-José Ruiz

3 November 2024

Cyclopiazonic acid (CPA) is an indole-tetramic acid neurotoxin produced by Aspergillus and Penicillium genera present mainly in fruit, cereals and nuts. This study compares the cytotoxicity produced by CPA after 24, 48 and 72 h of exposure using both...

  • Article
  • Open Access
11 Citations
3,578 Views
28 Pages

Multi-Targeting Approach in Glioblastoma Using Computer-Assisted Drug Discovery Tools to Overcome the Blood–Brain Barrier and Target EGFR/PI3Kp110β Signaling

  • Catarina Franco,
  • Samina Kausar,
  • Margarida F. B. Silva,
  • Rita C. Guedes,
  • Andre O. Falcao and
  • Maria Alexandra Brito

19 July 2022

The epidermal growth factor receptor (EGFR) is upregulated in glioblastoma, becoming an attractive therapeutic target. However, activation of compensatory pathways generates inputs to downstream PI3Kp110β signaling, leading to anti-EGFR therapeu...

  • Article
  • Open Access
1 Citations
1,025 Views
15 Pages

25 September 2025

The present study investigates the antioxidant potential of the stem bark of Elaeocarpus floribundus Blume through an integrated approach involving phytochemical isolation, in vitro radical scavenging assays, ADMET-based safety profiling, and molecul...

  • Article
  • Open Access
12 Citations
2,923 Views
30 Pages

Synthesis, Computational, and Anticancer In Vitro Investigations of Aminobenzylnaphthols Derived from 2-Naphtol, Benzaldehydes, and α-Aminoacids via the Betti Reaction

  • Mateusz Kciuk,
  • Martyna Malinowska,
  • Adrianna Gielecińska,
  • Rajamanikandan Sundaraj,
  • Somdutt Mujwar,
  • Anna Zawisza and
  • Renata Kontek

23 October 2023

Multicomponent reactions have emerged as an important approach for the synthesis of diverse and complicated chemical compounds. They have various advantages over two-component reactions, including the convenience of one-pot procedures and the ability...

  • Article
  • Open Access
1,496 Views
20 Pages

Potent Inhibition of Chikungunya Virus Entry by a Pyrazole–Benzene Derivative: A Computational Study Targeting the E1–E2 Glycoprotein Complex

  • Md. Mohibur Rahman,
  • Md. Belayet Hasan Limon,
  • Tanvir Ahmed Saikat,
  • Poulomi Saha,
  • Abdul Hadi Nahid,
  • Mohammad Mamun Alam and
  • Mohammed Ziaur Rahman

The Chikungunya virus (CHIKV) continues to pose a significant global health challenge due to the absence of effective antiviral treatments and limited vaccine availability. This study employed a comprehensive in silico workflow, incorporating high-th...

  • Article
  • Open Access
16 Citations
3,754 Views
20 Pages

Multi-Target Actions of Acridones from Atalantia monophylla towards Alzheimer’s Pathogenesis and Their Pharmacokinetic Properties

  • Pitchayakarn Takomthong,
  • Pornthip Waiwut,
  • Chavi Yenjai,
  • Aonnicha Sombatsri,
  • Prasert Reubroycharoen,
  • Luo Lei,
  • Ren Lai,
  • Suchada Chaiwiwatrakul and
  • Chantana Boonyarat

31 August 2021

Ten acridones isolated from Atalantia monophylla were evaluated for effects on Alzheimer’s disease pathogenesis including antioxidant effects, acetylcholinesterase (AChE) inhibition, prevention of beta-amyloid (Aβ) aggregation and neuroprotection. To...

  • Article
  • Open Access
2 Citations
1,687 Views
27 Pages

14 April 2025

Ginsenosides are bioactive secondary metabolites in ginseng, which have gained popularity for their usage in traditional Oriental medicine. Many studies have reported that ginsenosides exert their effects through multiple pathways, such as GPCR-relat...

  • Systematic Review
  • Open Access
2 Citations
3,355 Views
70 Pages

Plants Metabolites as In Vitro Inhibitors of SARS-CoV-2 Targets: A Systematic Review and Computational Analysis

  • Brendo Araujo Gomes,
  • Diégina Araújo Fernandes,
  • Thamirys Silva da Fonseca,
  • Mariana Freire Campos,
  • Patrícia Alves Jural,
  • Marcos Vinicius Toledo e Silva,
  • Larissa Esteves Carvalho Constant,
  • Andrex Augusto Silva da Veiga,
  • Beatriz Ribeiro Ferreira and
  • Suzana Guimarães Leitão
  • + 13 authors

Background/Objectives: Since the emergence of the COVID-19 pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the discovery of compounds with antiviral potential from medicinal plants has been extensively researched. Thi...

  • Article
  • Open Access
53 Citations
5,912 Views
19 Pages

Antioxidant, Volatile Compounds; Antimicrobial, Anti-Inflammatory, and Dermatoprotective Properties of Cedrus atlantica (Endl.) Manetti Ex Carriere Essential Oil: In Vitro and In Silico Investigations

  • Naoufal El Hachlafi,
  • Hanae Naceiri Mrabti,
  • Samiah Hamad Al-Mijalli,
  • Mohamed Jeddi,
  • Emad M. Abdallah,
  • Nesrine Benkhaira,
  • Hanine Hadni,
  • Hamza Assaggaf,
  • Ahmed Qasem and
  • Kawtar Fikri-Benbrahim
  • + 3 authors

6 August 2023

Cedrus atlantica (Endl.) Manetti ex Carriere is an endemic tree possessing valuable health benefits which has been widely used since time immemorial in international traditional pharmacopoeia. The aim of this exploratory investigation is to determine...

  • Article
  • Open Access
35 Citations
9,767 Views
14 Pages

Breast cancer is one of the most lethal types of cancer in women worldwide due to the late stage detection and resistance to traditional chemotherapy. The human epidermal growth factor receptor 2 (HER2) is considered as a validated target in breast c...

  • Article
  • Open Access
1 Citations
2,923 Views
32 Pages

Synthesis, Absolute Configuration, Biological Profile and Antiproliferative Activity of New 3,5-Disubstituted Hydantoins

  • Mladenka Jurin,
  • Ana Čikoš,
  • Višnja Stepanić,
  • Marcin Górecki,
  • Gennaro Pescitelli,
  • Darko Kontrec,
  • Andreja Jakas,
  • Tonko Dražić and
  • Marin Roje

24 September 2024

Hydantoins, a class of five-membered heterocyclic compounds, exhibit diverse biological activities. The aim of this study was to synthesize and characterize a series of novel 3,5-disubstituted hydantoins and to investigate their antiproliferative act...

  • Communication
  • Open Access
6 Citations
6,864 Views
12 Pages

AI-Predicted mTOR Inhibitor Reduces Cancer Cell Proliferation and Extends the Lifespan of C. elegans

  • Tinka Vidovic,
  • Alexander Dakhovnik,
  • Oleksii Hrabovskyi,
  • Michael R. MacArthur and
  • Collin Y. Ewald

The mechanistic target of rapamycin (mTOR) kinase is one of the top drug targets for promoting health and lifespan extension. Besides rapamycin, only a few other mTOR inhibitors have been developed and shown to be capable of slowing aging. We used ma...

  • Article
  • Open Access
6 Citations
3,175 Views
14 Pages

Computational Simulations Highlight the IL2Rα Binding Potential of Polyphenol Stilbenes from Fenugreek

  • Apoorva M. Kulkarni,
  • Shraddha Parate,
  • Gihwan Lee,
  • Yongseong Kim,
  • Tae Sung Jung,
  • Keun Woo Lee and
  • Min Woo Ha

11 February 2022

Widely used in global households, fenugreek is well known for its culinary and medicinal uses. The various reported medicinal properties of fenugreek are by virtue of the different natural phytochemicals present in it. Regarded as a promising target,...

  • Article
  • Open Access
6 Citations
3,551 Views
26 Pages

22 November 2023

Along with the increasing resistance of Candida spp. to some antibiotics, it is necessary to find new antifungal drugs, one of which is from the medicinal plant Red Betel (Piper crocatum). The purpose of this research is to isolate antifungal constit...

  • Article
  • Open Access
31 Citations
4,643 Views
16 Pages

In Silico Computational Studies of Bioactive Secondary Metabolites from Wedelia trilobata against Anti-Apoptotic B-Cell Lymphoma-2 (Bcl-2) Protein Associated with Cancer Cell Survival and Resistance

  • Hittanahallikoppal Gajendramurthy Gowtham,
  • Faiyaz Ahmed,
  • Satish Anandan,
  • C. S. Shivakumara,
  • Ashween Bilagi,
  • Sushma Pradeep,
  • Chandan Shivamallu,
  • Ali A. Shati,
  • Mohammad Y. Alfaifi and
  • Shiva Prasad Kollur
  • + 5 authors

7 February 2023

In the present study, the binding affinity of 52 bioactive secondary metabolites from Wedelia trilobata towards the anti-apoptotic B-cell lymphoma-2 (Bcl-2) protein (PDB: 2W3L) structure was identified by using in silico molecular docking and molecul...

  • Article
  • Open Access
4 Citations
2,671 Views
22 Pages

Identification of Anastatica hierochuntica L. Methanolic-Leaf-Extract-Derived Metabolites Exhibiting Xanthine Oxidase Inhibitory Activities: In Vitro and In Silico Approaches

  • Saranya Rameshbabu,
  • Zeyad Alehaideb,
  • Sahar S. Alghamdi,
  • Rasha S. Suliman,
  • Feras Almourfi,
  • Syed Ali Mohamed Yacoob,
  • Anuradha Venkataraman,
  • Safia Messaoudi and
  • Sabine Matou-Nasri

There is a growing interest in the discovery of novel xanthine oxidase inhibitors for gout prevention and treatment with fewer side effects. This study aimed to identify the xanthine oxidase (XO) inhibitory potential and drug-likeness of the metaboli...

  • Article
  • Open Access
23 Citations
5,087 Views
19 Pages

Anti-Diabetic Activity of Bioactive Compound Extracted from Spondias mangifera Fruit: In-Vitro and Molecular Docking Approaches

  • Mohammad Khalid,
  • Mohammed H. Alqarni,
  • Abdulrhman Alsayari,
  • Ahmed I. Foudah,
  • Tariq M. Aljarba,
  • Mohammad Mukim,
  • Mubarak A. Alamri,
  • Shahabe Saquib Abullais and
  • Shadma Wahab

21 February 2022

Spondias mangifera is a drupaceous fruit popular for its flavour and health advantages. There is little scientific knowledge about S. mangifera, despite its widespread usage in traditional medicine, in the North-Eastern region of India. Inhibiting th...

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