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Article ; Online: GC-MS analysis, molecular docking, and pharmacokinetic studies of Multidentia crassa extracts' compounds for analgesic and anti-inflammatory activities in dentistry.

Chikowe, Ibrahim / Bwaila, King David / Ugbaja, Samuel Chima / Abouzied, Amr S

2024 Volume 14, Issue 1, Page(s) 1876

Abstract: Plant extracts have been useful for oral health or dentistry. However, only a few evidence-based justifications exist. This study evaluated Multidentia crassa (Hiern) Bridson & Verdc, one of the oral health-used plants in Malawi. Gas chromatography-mass ... ...

Abstract	Plant extracts have been useful for oral health or dentistry. However, only a few evidence-based justifications exist. This study evaluated Multidentia crassa (Hiern) Bridson & Verdc, one of the oral health-used plants in Malawi. Gas chromatography-mass spectrometry (GC-MS) and Fourier transform infrared (FT-IR) identified the extracts' compounds. The pharmacokinetics of the identified compounds were studied using pkCSM and SwissADME, and molecular docking studies were used to identify potential drug candidates for oral health by predicting the binding affinity of the compounds to cyclooxygenases, interleukin-1 beta receptors, odontoblast cold sensor proteins, and purinergic receptor P2X3. FT-IR analysis showed characteristic peaks of phenols, carboxylic acids, alkenes, alkyl halides, amines, esters, ethers, aromatics, and lipids. GC-MS results showed the presence of 58 bioactive phytocompounds, some of which have various pharmacological activities relevant to oral health. Molecular docking further validated stigmastan-3,5-diene's potency for analgesic and anti-inflammatory purposes. Based on a literature review, this is the first report on the bioactive compounds of M. crassa extracts showing analgesic and anti-inflammatory effects. This study's results can lead to new herbal and conventional medicines. Therefore, we recommend in vivo and in vitro studies to elucidate the pharmacological effects of the plant extracts.
MeSH term(s)	Molecular Docking Simulation ; Gas Chromatography-Mass Spectrometry ; Spectroscopy, Fourier Transform Infrared ; Analgesics/pharmacology ; Anti-Inflammatory Agents/pharmacology ; Rubiaceae ; Plant Extracts/pharmacology ; Dentistry
Chemical Substances	Analgesics ; Anti-Inflammatory Agents ; Plant Extracts
Language	English
Publishing date	2024-01-22
Publishing country	England
Document type	Review ; Journal Article
ZDB-ID	2615211-3
ISSN	2045-2322 ; 2045-2322
ISSN (online)	2045-2322
ISSN	2045-2322
DOI	10.1038/s41598-023-47737-x
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Article ; Online: In Vivo and In Silico Analgesic Activity of

Mohammed, Hamdoon A / Abouzied, Amr S / Mohammed, Salman A A / Khan, Riaz A

International journal of molecular sciences

2023 Volume 24, Issue 3

Abstract: Natural product-based structural templates have immensely shaped small molecule drug discovery, and new biogenic natural products have randomly provided the leads and molecular targets in anti-analgesic activity spheres. Pain relief achieved through ... ...

Abstract	Natural product-based structural templates have immensely shaped small molecule drug discovery, and new biogenic natural products have randomly provided the leads and molecular targets in anti-analgesic activity spheres. Pain relief achieved through opiates and non-steroidal anti-inflammatory drugs (NSAIDs) has been under constant scrutiny owing to their tolerance, dependency, and other organs toxicities and tissue damage, including harm to the gastrointestinal tract (GIT) and renal tissues. A new, 3',4',6'-triacetylated-glucoside, 2-O-β-D-(3',4',6'-tri-acetyl)-glucopyranosyl-3-methyl pentanoic acid was obtained from
MeSH term(s)	Animals ; Male ; Mice ; Acetic Acid/therapeutic use ; Analgesics/therapeutic use ; Ficus/chemistry ; Pain/drug therapy ; Pain/chemically induced ; Plant Extracts/chemistry ; Pentanoic Acids/chemistry
Chemical Substances	Acetic Acid (Q40Q9N063P) ; Analgesics ; Plant Extracts ; Pentanoic Acids
Language	English
Publishing date	2023-01-23
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2019364-6
ISSN	1422-0067 ; 1422-0067 ; 1661-6596
ISSN (online)	1422-0067
ISSN	1422-0067 ; 1661-6596
DOI	10.3390/ijms24032270
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Article ; Online: Evaluation of Cytotoxic Effects of Methanolic Extract of Pergularia tomentosa L Growing Wild in KSA.

Ads, Essam Nabih / Abouzied, Amr S / Alshammari, Mohamed K

Asian Pacific journal of cancer prevention : APJCP

2021 Volume 22, Issue S1, Page(s) 67–72

Abstract: Background: Pergularia tomentosa is a member of the Apocynaceae family found in a wide geographical region including the Gulf region, North Africa and the Middle East. It is known as Fattaka, Ghalqa or Am Lebina in Saudi Arabia, It is used as a remedy ... ...

Abstract	Background: Pergularia tomentosa is a member of the Apocynaceae family found in a wide geographical region including the Gulf region, North Africa and the Middle East. It is known as Fattaka, Ghalqa or Am Lebina in Saudi Arabia, It is used as a remedy for the treatment of skin sores, asthma, and bronchitis. Objective: This study aims to investigate the cytotoxic effects of methanolic extract and Latex (milky secretion) extract. Methods: The stem of Pergularia tomentosa was cut, air dried and soaked for 72 h with methanol repeatedly three times. The crude latex (milk extract) was collected from healthy stem parts of P. tomentosa L by cutting the petiole of leaves, and left to flow where a thick white liquid (Milky) were secreted, collected in amber glass tube and extracted with methanol. Further, the methanolic extract was fractionated by subsequent extraction with various solvents, viz. n-hexane, ethyl acetate and methanol. The cytotoxic effects of Pergularia tomentosa L were evaluated using three cancer cell lines of colon carcinoma (HCT-116), hepatocellular carcinoma (HepG2) and breast carcinoma (MCF-7). The cytotoxic effects of Pergularia tomentosa L extracts against HCT-116, HepG2, and MCF-7 were determined by crystal violet staining method. Results: The potency of plant extract to decrease the cell viability of human cancer cells was arranged in descending order as follows: Methanol extract (IC50 = 10.2 μg/ml, 13.6 μg/ml and 29.5μg/ml, respectively). > Milky secretion extract (IC50 = 52.6 μg/ml, 58.6 μg/ml and 120 µg/ml, respectively). Methanolic extract was strong cytotoxic activity against HCT-116 and HepG2 (IC50= 10.2, 13.6 µg/ml, respectively) and moderately activity against MCF-7 (IC50= 29.5 µg/ml). The Milky extract exhibited moderate activity against HCT-116 and HepG2 (IC50= 52.6-58.6 µg/ml, respectively) and weak activity against MCF-7 (120.0 µg/ml). Conclusion: The methanol extract of Pergularia tomentosa L showed higher cytotoxic effect as compared to the Latex (Milky secretion) extract. These extracts can be used as natural antitumor. In Future modern chromatographic separations are needed to get more quantity of metabolites. Further detailed investigation of the isolated metabolites is required to identify the phytoconstituents responsible for antioxidant and cytotoxic effects. .
MeSH term(s)	Antineoplastic Agents, Phytogenic/pharmacology ; Apocynaceae/chemistry ; Apoptosis ; Cell Proliferation ; Humans ; Methanol/chemistry ; Neoplasms/drug therapy ; Neoplasms/pathology ; Plant Extracts/pharmacology ; Tumor Cells, Cultured
Chemical Substances	Antineoplastic Agents, Phytogenic ; Plant Extracts ; Methanol (Y4S76JWI15)
Language	English
Publishing date	2021-02-01
Publishing country	Thailand
Document type	Evaluation Study ; Journal Article
ZDB-ID	2218955-5
ISSN	2476-762X ; 1513-7368
ISSN (online)	2476-762X
ISSN	1513-7368
DOI	10.31557/APJCP.2021.22.S1.67
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Article ; Online: Sinefungin analogs targeting VP39 methyltransferase as potential anti-monkeypox therapeutics: a multi-step computational approach.

Abouzied, Amr S / Huwaimel, Bader / Alqarni, Saad / Younes, Kareem M / Alshammari, Rakan E / Alshammari, Abdulkarim H / Algharbi, Wadaah F / Elkashlan, Akram M

Molecular diversity

2024

Abstract: The increasing spread of the Monkeypox virus (MPXV) presents a significant public health challenge, emphasising the urgent requirement for effective treatments. Our study focuses on the VP39 Methyltransferase enzyme of MPXV as a critical target for ... ...

Abstract	The increasing spread of the Monkeypox virus (MPXV) presents a significant public health challenge, emphasising the urgent requirement for effective treatments. Our study focuses on the VP39 Methyltransferase enzyme of MPXV as a critical target for therapy. By utilising virtual screening, we investigated natural compounds with structural similarities to sinefungin, a broad-acting MTase inhibitor. From an initial set of 177 compounds, we identified three promising compounds-CNP0346326, CNP0343532, and CNP008361, whose binding scores were notably close to that of sinefungin. These candidates bonded strongly to the VP39 enzyme, hinting at a notable potential to impede the virus. Our rigorous computational assays, including re-docking, extended molecular dynamics simulations, and energetics analyses, validate the robustness of these interactions. The data paint a promising picture of these natural compounds as front-runners in the ongoing race to develop MPXV therapeutics and set the stage for subsequent empirical trials to refine these discoveries into actionable medical interventions.
Language	English
Publishing date	2024-05-04
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	1376507-3
ISSN	1573-501X ; 1381-1991
ISSN (online)	1573-501X
ISSN	1381-1991
DOI	10.1007/s11030-024-10875-z
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Zs.A 4946: Show issues

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Article: In vitro cytotoxicity analysis of Zizyphus spina-christi stem bark extract on human cancer cell lines.

Rajendrasozhan, Saravanan / Ads, Essam N / Abouzied, Amr S / Humaidi, Jamal R

Bioinformation

2021 Volume 17, Issue 5, Page(s) 583–592

Abstract: Zizyphus spina-christi (Rhamnaceae family) is an edible plant used in folk medicine. Therefore, it is of interest to report the cytotoxic effects of Z. spina-christi bark crude extract on human cell lines. Crude ethanol extract of Z. spina-christi bark ... ...

Abstract	Zizyphus spina-christi (Rhamnaceae family) is an edible plant used in folk medicine. Therefore, it is of interest to report the cytotoxic effects of Z. spina-christi bark crude extract on human cell lines. Crude ethanol extract of Z. spina-christi bark was fractionated with increasing polarity (diethyl ether, chloroform, ethyl acetate and butanol fractions). The fractions were examined for their cytotoxicity against human colon cancer (HCT-116 and CACO-2), cervical cancer (HeLa and HEp-2), lung carcinoma (A-549), hepatocellular carcinoma (HepG-2), breast cancer (MCF-7) and prostate cancer (PC-3) cell lines using viability assay. Diethyl ether fraction of Z. spina-christi showed the highest cytotoxic effects among the four extracts of Z. spina-christi. The IC50 of diethyl ether fraction was 7.14, 11.2, 11.6, 15.4, 39.8, 42.2, 84.2 and 153.8 µg/ml on HepG-2, A-549, CACO-2, HCT-116, MCF-7, PC-3, HeLa, and HEp-2 cell lines, respectively. Data shows that the diethyl ether fraction of Z. spina-christi showed effective cytotoxic effects in colon, lung and hepatocellular cancer cell lines.
Language	English
Publishing date	2021-05-31
Publishing country	Singapore
Document type	Journal Article
ZDB-ID	2203786-X
ISSN	0973-2063
ISSN	0973-2063
DOI	10.6026/97320630017583
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Article ; Online: Investigating the bispecific lead compounds against methicillin-resistant

Younes, Kareem M / Abouzied, Amr S / Alafnan, Ahmed / Huwaimel, Bader / Khojali, Weam M A / Alzahrani, Rami M

Journal of biomolecular structure & dynamics

2023 , Page(s) 1–18

Abstract: Methicillin-resistant Staphylococcus aureus (MRSA) is a notorious pathogen that has emerged as a serious global health concern over the past few decades. Staphylococcal accessory regulator A (SarA) and 4,4'-diapophytoene synthase (CrtM) play a crucial ... ...

Abstract	Methicillin-resistant Staphylococcus aureus (MRSA) is a notorious pathogen that has emerged as a serious global health concern over the past few decades. Staphylococcal accessory regulator A (SarA) and 4,4'-diapophytoene synthase (CrtM) play a crucial role in biofilm formation and staphyloxanthin biosynthesis. Thus, the present study used a machine learning-based QSAR model to screen 1261 plant-derived natural organic compounds in order to identify a medication candidate with both biofilm and virulence inhibitory potential. Additionally, the
Language	English
Publishing date	2023-12-26
Publishing country	England
Document type	Journal Article
ZDB-ID	49157-3
ISSN	1538-0254 ; 0739-1102
ISSN (online)	1538-0254
ISSN	0739-1102
DOI	10.1080/07391102.2023.2297012
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Zs.A 2093: Show issues

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Article ; Online: Novel landmarks on the journey from natural products to pharmaceutical formulations: Phytochemical, biological, toxicological and computational activities of Satureja hortensis L.

Huwaimel, Bader / Abouzied, Amr S / Anwar, Sirajudheen / Elaasser, Mahmoud M / Almahmoud, Suliman A / Alshammari, Bahaa / Alrdaian, Dareen / Alshammari, Reem Q

Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association

2023 Volume 179, Page(s) 113969

Abstract: This study examined the ethanolic extract of the Satureja hortensis L. plant's aerial parts to describe its phytochemical makeup, biological functions, toxicity tests, and in-silico molecular docking tests. The GC-MS analysis was used to evaluate the ... ...

Abstract	This study examined the ethanolic extract of the Satureja hortensis L. plant's aerial parts to describe its phytochemical makeup, biological functions, toxicity tests, and in-silico molecular docking tests. The GC-MS analysis was used to evaluate the phytochemical composition of the tested extract, and the ABTS and hydrogen peroxide antioxidant assays were used to measure antioxidant activity. Aspergillus fumigatus, Candida albicans, Staphylococcus aureus, Bacillus subtilis, Escherichia coli, and Proteus vulgaris were tested for antimicrobial potential. On cell lines such as HepG-2, MCF-7, A-549, and Panc-1, the in-vitro toxicity was also examined. The A-549 cell line was also used for flow cytometry analysis of apoptosis and cell cycle. Additionally, the compounds discovered by the GC-MS analysis were used in silico tests against biological targets. Eight different phytocompounds were tentatively identified as a result of the GC-MS analysis. The compounds also demonstrated significant antioxidant potential for the ABTS and H
MeSH term(s)	Satureja/chemistry ; Antioxidants/pharmacology ; Hydrogen Peroxide ; Biological Products ; Drug Compounding ; Molecular Docking Simulation ; Phytochemicals ; Candida albicans ; Plant Extracts/pharmacology ; Escherichia coli ; Anti-Bacterial Agents/pharmacology
Chemical Substances	Antioxidants ; Hydrogen Peroxide (BBX060AN9V) ; Biological Products ; 2,2'-azino-di-(3-ethylbenzothiazoline)-6-sulfonic acid (28752-68-3) ; Phytochemicals ; Plant Extracts ; Anti-Bacterial Agents
Language	English
Publishing date	2023-07-28
Publishing country	England
Document type	Journal Article
ZDB-ID	782617-5
ISSN	1873-6351 ; 0278-6915
ISSN (online)	1873-6351
ISSN	0278-6915
DOI	10.1016/j.fct.2023.113969
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Zs.A 529: Show issues

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Article ; Online: Synthesis, Molecular Docking, and Dynamic Simulation Targeting Main Protease (Mpro) of New, Thiazole Clubbed Pyridine Scaffolds as Potential COVID-19 Inhibitors.

Alghamdi, Adel / Abouzied, Amr S / Alamri, Abdulwahab / Anwar, Sirajudheen / Ansari, Mukhtar / Khadra, Ibrahim / Zaki, Yasser H / Gomha, Sobhi M

Current issues in molecular biology

2023 Volume 45, Issue 2, Page(s) 1422–1442

Abstract: Many biological activities of pyridine and thiazole derivatives have been reported, including antiviral activity and, more recently, as COVID-19 inhibitors. Thus, in this paper, we designed, synthesized, and characterized a novel series ... ...

Abstract	Many biological activities of pyridine and thiazole derivatives have been reported, including antiviral activity and, more recently, as COVID-19 inhibitors. Thus, in this paper, we designed, synthesized, and characterized a novel series of
Language	English
Publishing date	2023-02-07
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2000024-8
ISSN	1467-3045 ; 1467-3037
ISSN (online)	1467-3045
ISSN	1467-3037
DOI	10.3390/cimb45020093
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Zs.A 5122: Show issues

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Article ; Online: Synthesis and Biological Evaluation of Novel 4,5,6,7-Tetrahydrobenzo[D]-Thiazol-2- Yl Derivatives Derived from Dimedone with Anti-Tumor, C-Met, Tyrosine Kinase and Pim-1 Inhibitions.

Mohareb, Rafat M / Abouzied, Amr S / Abbas, Nermeen S

Anti-cancer agents in medicinal chemistry

2019 Volume 19, Issue 12, Page(s) 1438–1453

Abstract: Background: Dimedone and thiazole moieties are privileged scaffolds (acting as primary pharmacophores) in many compounds that are useful to treat several diseases, mainly tropical infectious diseases. Thiazole derivatives are a very important class of ... ...

Abstract	Background: Dimedone and thiazole moieties are privileged scaffolds (acting as primary pharmacophores) in many compounds that are useful to treat several diseases, mainly tropical infectious diseases. Thiazole derivatives are a very important class of compounds due to their wide range of pharmaceutical and therapeutic activities. On the other hand, dimedone is used to synthesize many therapeutically active compounds. Therefore, the combination of both moieties through a single molecule to produce heterocyclic compounds will produce excellent anticancer agents. Objective: The present work reports the synthesis of 47 new substances belonging to two classes of compounds: Dimedone and thiazoles, with the purpose of developing new drugs that present high specificity for tumor cells and low toxicity to the organism. To achieve this goal, our strategy was to synthesize a series of 4,5,6,7-tetrahydrobenzo[d]-thiazol-2-yl derivatives using the reaction of the 2-bromodimedone with cyanothioacetamide. Methods: The reaction of 2-bromodimedone with cyanothioacetamide gave the 4,5,6,7-tetrahydrobenzo[d]- thiazol-2-yl derivative 4. The reactivity of compound 4 towards some chemical reagents was observed to produce different heterocyclic derivatives. Results: A cytotoxic screening was performed to evaluate the performance of the new derivatives in six tumor cell lines. Thirteen compounds were shown to be promising toward the tumor cell lines which were further evaluated toward five tyrosine kinases. Conclusion: The results of antitumor screening showed that many of the tested compounds were of high inhibition towards the tested cell lines. Compounds 6c, 8c, 11b, 11d, 13b, 14b, 15c, 15g, 21b, 21c, 20d and 21d were the most potent compounds toward c-Met kinase and PC-3 cell line. The most promising compounds 6c, 8c, 11b, 11d, 13b, 14b, 15c, 15g, 20c, 20d, 21b, 21c and 21d were further investigated against tyrosine kinase (c-Kit, Flt-3, VEGFR-2, EGFR, and PDGFR). Compounds 6c, 11b, 11d, 14b, 15c, and 20d were selected to examine their Pim-1 kinase inhibition activity the results revealed that compounds 11b, 11d and 15c had high activities.
MeSH term(s)	Antineoplastic Agents, Phytogenic/chemical synthesis ; Antineoplastic Agents, Phytogenic/chemistry ; Antineoplastic Agents, Phytogenic/pharmacology ; Apoptosis/drug effects ; Benzothiazoles/chemical synthesis ; Benzothiazoles/chemistry ; Benzothiazoles/pharmacology ; Cell Proliferation/drug effects ; Cell Survival/drug effects ; Cyclohexanones/chemistry ; Cyclohexanones/pharmacology ; Dose-Response Relationship, Drug ; Drug Screening Assays, Antitumor ; Humans ; Molecular Structure ; Protein Kinase Inhibitors/chemical synthesis ; Protein Kinase Inhibitors/chemistry ; Protein Kinase Inhibitors/pharmacology ; Protein-Tyrosine Kinases/antagonists & inhibitors ; Protein-Tyrosine Kinases/metabolism ; Proto-Oncogene Proteins c-met/antagonists & inhibitors ; Proto-Oncogene Proteins c-met/metabolism ; Proto-Oncogene Proteins c-pim-1/antagonists & inhibitors ; Proto-Oncogene Proteins c-pim-1/metabolism ; Structure-Activity Relationship ; Tumor Cells, Cultured
Chemical Substances	Antineoplastic Agents, Phytogenic ; Benzothiazoles ; Cyclohexanones ; Protein Kinase Inhibitors ; dimedone (B2B5DSX2FC) ; Protein-Tyrosine Kinases (EC 2.7.10.1) ; Proto-Oncogene Proteins c-met (EC 2.7.10.1) ; PIM1 protein, human (EC 2.7.11.1) ; Proto-Oncogene Proteins c-pim-1 (EC 2.7.11.1)
Language	English
Publishing date	2019-04-30
Publishing country	Netherlands
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	2217610-X
ISSN	1875-5992 ; 1871-5206
ISSN (online)	1875-5992
ISSN	1871-5206
DOI	10.2174/1871520619666190416102144
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Zs.A 5583: Show issues

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Article ; Online: Facile Synthesis of ZIF-67 for the Adsorption of Methyl Green from Wastewater: Integrating Molecular Models and Experimental Evidence to Comprehend the Removal Mechanism.

Ikram, Muniba / Mutahir, Sadaf / Humayun, Muhammad / Khan, Muhammad Asim / Al-Humaidi, Jehan Y / Refat, Moamen S / Abouzied, Amr S

Molecules (Basel, Switzerland)

2022 Volume 27, Issue 23

Abstract: Organic dyes with enduring colors which are malodorous are a significant source of environmental deterioration due to their virulent effects on aquatic life and lethal carcinogenic effects on living organisms. In this study, the adsorption of methyl ... ...

Abstract	Organic dyes with enduring colors which are malodorous are a significant source of environmental deterioration due to their virulent effects on aquatic life and lethal carcinogenic effects on living organisms. In this study, the adsorption of methyl green (MG), a cationic dye, was achieved by using ZIF-67, which has been deemed an effective adsorbent for the removal of contaminants from wastewater. The characterization of ZIF-67 was done by FTIR, XRD, and SEM analysis. The adsorption mechanism and characteristics were investigated with the help of control batch experiments and theoretical studies. The systematical kinetic studies and isotherms were sanctioned with a pseudo-second-order model and a Langmuir model (R
Language	English
Publishing date	2022-12-01
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	1413402-0
ISSN	1420-3049 ; 1431-5165 ; 1420-3049
ISSN (online)	1420-3049
ISSN	1431-5165 ; 1420-3049
DOI	10.3390/molecules27238385
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