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Article ; Online: Pharmacophore study, molecular docking and molecular dynamic simulation of virgin coconut oil derivatives as anti-inflammatory agent against COX-2.

Jack, Kho Swen / Asaruddin, Mohd Razip Bin / Bhawani, Showkat Ahmad

Chemical and biological technologies in agriculture

2022 Volume 9, Issue 1, Page(s) 73

Language	English
Publishing date	2022-10-18
Publishing country	England
Document type	Journal Article
ZDB-ID	2762782-2
ISSN	2196-5641 ; 2196-5641
ISSN (online)	2196-5641
ISSN	2196-5641
DOI	10.1186/s40538-022-00340-0
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Pharmacophore modelling of vanillin derivatives, favipiravir, chloroquine, hydroxychloroquine, monolaurin and tetrodotoxin as M

Law, Woon Yi / Asaruddin, Mohd Razip / Bhawani, Showkat Ahamd / Mohamad, Samsur

BMC research notes

2020 Volume 13, Issue 1, Page(s) 527

Abstract: Objectives: The aim of this study was to use Ligand-based pharmacophore modelling approach for four established antiviral drugs, namely remdesivir, lopinavir, ritonavir and hydroxychloroquine for COVID-19 inhibitors as training sets. In this study ... ...

Abstract	Objectives: The aim of this study was to use Ligand-based pharmacophore modelling approach for four established antiviral drugs, namely remdesivir, lopinavir, ritonavir and hydroxychloroquine for COVID-19 inhibitors as training sets. In this study Twenty vanillin derivatives together with monolaurin and tetrodotoxin were used as test sets to evaluate as potential SARS-CoV-2 inhibitors. The Structure-based pharmacophore modelling approach was also performed using 5RE6, 5REX and 5RFZ in order to analyse the binding site and ligand-protein complex interactions. Results: The pharmacophore modelling mode of 5RE6 displayed two Hydrogen Bond Acceptors (HBA) and one Hydrophobic (HY) interaction. Besides, the pharmacophore model of 5REX showed two HBA and two HY interactions. Finally, the pharmacophore model of 5RFZ showed three HBA and one HY interaction. Based on ligand-based approach, 20 Schiff-based vanillin derivatives, showed strong M
MeSH term(s)	Amides/chemistry ; Amides/pharmacology ; Antiviral Agents/chemistry ; Antiviral Agents/pharmacology ; Benzaldehydes/chemistry ; Betacoronavirus/drug effects ; Chloroquine/chemistry ; Chloroquine/pharmacology ; Computer Simulation ; Coronavirus 3C Proteases ; Cysteine Endopeptidases ; Cysteine Proteinase Inhibitors/chemistry ; Cysteine Proteinase Inhibitors/pharmacology ; Humans ; Hydroxychloroquine/chemistry ; Hydroxychloroquine/pharmacology ; Laurates/chemistry ; Laurates/pharmacology ; Microbial Sensitivity Tests ; Models, Molecular ; Monoglycerides/chemistry ; Monoglycerides/pharmacology ; Pyrazines/chemistry ; Pyrazines/pharmacology ; SARS-CoV-2 ; Structure-Activity Relationship ; Tetrodotoxin/chemistry ; Tetrodotoxin/pharmacology ; Viral Nonstructural Proteins/antagonists & inhibitors
Chemical Substances	Amides ; Antiviral Agents ; Benzaldehydes ; Cysteine Proteinase Inhibitors ; Laurates ; Monoglycerides ; Pyrazines ; Viral Nonstructural Proteins ; monolaurin (27215-38-9) ; Tetrodotoxin (4368-28-9) ; Hydroxychloroquine (4QWG6N8QKH) ; Chloroquine (886U3H6UFF) ; vanillin (CHI530446X) ; Cysteine Endopeptidases (EC 3.4.22.-) ; Coronavirus 3C Proteases (EC 3.4.22.28) ; favipiravir (EW5GL2X7E0)
Keywords	covid19
Language	English
Publishing date	2020-11-11
Publishing country	England
Document type	Journal Article
ZDB-ID	2413336-X
ISSN	1756-0500 ; 1756-0500
ISSN (online)	1756-0500
ISSN	1756-0500
DOI	10.1186/s13104-020-05379-6
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Article ; Online: Impact of Olive Oil Constituents on C-reactive Protein: In silico Evidence.

Rahman, Hidayat Ur / Mahmood, Muhammad Hamdi / Sama, Najm Us / Afzal, Muhammad / Asaruddin, Mohd Razip / Khan, Mohammed Safwan Ali

Journal of oleo science

2022 Volume 71, Issue 8, Page(s) 1199–1206

Abstract: Pain is a sensation a humans sense as a protective mechanism against physical injury. This sensation is closely related to inflammation. It ranges from mild to highly obnoxious. It is well-known that the levels of the inflammatory biomarker, C-reactive ... ...

Abstract	Pain is a sensation a humans sense as a protective mechanism against physical injury. This sensation is closely related to inflammation. It ranges from mild to highly obnoxious. It is well-known that the levels of the inflammatory biomarker, C-reactive protein (CRP), increase manifold in acute inflammation and pain. Olive oil, known to have many phytochemicals, has been traditionally used to alleviate pain. Amongst major phenolic compounds in olive oil are oleuropein (OLE), hydroxytyrosol (HT), tyrosol, and oleocanthal. Whether the analgesic and anti-inflammatory properties in olive oil are due to any specific interections is not known. Therefore, this study aimed to elucidate the possible anti-inflammatory and anti-nociceptive properties in those major phenolic compounds by using molecular docking software MOE 2015, comparing the energy value and binding site of phenolic compounds to that of well-known synthetic non-steroidal anti-inflammatory drugs (NSAIDs) and phosphocholine. The docking experiment showed that all compounds could directly interact with CRP. Oleuropein had the most potent interaction with CRP (-7.7580), followed by indomethacin (-6.0775), oleocanthal (-5.5734), ibuprofen (-5.3857), phosphocholine (-4.3876), HT (-4.2782), and tyrosol (-4.2329). Interestingly, the present study found other phytochemicals in olive oil that can be exploited as potential, safe, and cost-effective lead compound(s) for analgesic and anti-inflammatory activity, as supported by its molecular docking data.
MeSH term(s)	Anti-Inflammatory Agents/pharmacology ; C-Reactive Protein ; Humans ; Inflammation ; Molecular Docking Simulation ; Olive Oil ; Pain ; Phosphorylcholine ; Phytochemicals
Chemical Substances	Anti-Inflammatory Agents ; Olive Oil ; Phytochemicals ; Phosphorylcholine (107-73-3) ; C-Reactive Protein (9007-41-4)
Language	English
Publishing date	2022-08-04
Publishing country	Japan
Document type	Journal Article
ZDB-ID	2218264-0
ISSN	1347-3352 ; 1345-8957
ISSN (online)	1347-3352
ISSN	1345-8957
DOI	10.5650/jos.ess22008
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Article: Pharmacophore modelling of vanillin derivatives, favipiravir, chloroquine, hydroxychloroquine, monolaurin and tetrodotoxin as MPro inhibitors of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2)

Law, Woon Yi / Asaruddin, Mohd Razip / Bhawani, Showkat Ahamd / Mohamad, Samsur

BMC Res Notes

Abstract: OBJECTIVES: The aim of this study was to use Ligand-based pharmacophore modelling approach for four established antiviral drugs, namely remdesivir, lopinavir, ritonavir and hydroxychloroquine for COVID-19 inhibitors as training sets. In this study Twenty ...

Abstract	OBJECTIVES: The aim of this study was to use Ligand-based pharmacophore modelling approach for four established antiviral drugs, namely remdesivir, lopinavir, ritonavir and hydroxychloroquine for COVID-19 inhibitors as training sets. In this study Twenty vanillin derivatives together with monolaurin and tetrodotoxin were used as test sets to evaluate as potential SARS-CoV-2 inhibitors. The Structure-based pharmacophore modelling approach was also performed using 5RE6, 5REX and 5RFZ in order to analyse the binding site and ligand-protein complex interactions. RESULTS: The pharmacophore modelling mode of 5RE6 displayed two Hydrogen Bond Acceptors (HBA) and one Hydrophobic (HY) interaction. Besides, the pharmacophore model of 5REX showed two HBA and two HY interactions. Finally, the pharmacophore model of 5RFZ showed three HBA and one HY interaction. Based on ligand-based approach, 20 Schiff-based vanillin derivatives, showed strong MPro inhibition activity. This was due to their good alignment and common features to PDB-5RE6. Similarly, monolaurin and tetrodotoxin displayed some significant activity against SARS-CoV-2. From structure-based approach, vanillin derivatives (1) to (12) displayed some potent MPro inhibition against SARS-CoV-2. Favipiravir, chloroquine and hydroxychloroquine also showed some significant MPro inhibition.
Keywords	covid19
Publisher	WHO
Document type	Article
Note	WHO #Covidence: #917943
Database	COVID19

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Article ; Online: Polymer Based Protein Therapeutics.

Bhawani, Showkat Ahmad / Husaini, Ahmad / Ahmad, Fasihuddin Badruddin / Asaruddin, Mohd Razip

Current protein & peptide science

2017 Volume 19, Issue 10, Page(s) 972–982

Abstract: Proteins have played a very important role in the drug industry for developing treatments of various diseases such as auto-immune diseases, cancer, diabetes, mental disorder, metabolic disease, and others. Therapeutic proteins have high activity and ... ...

Abstract	Proteins have played a very important role in the drug industry for developing treatments of various diseases such as auto-immune diseases, cancer, diabetes, mental disorder, metabolic disease, and others. Therapeutic proteins have high activity and specificity but they have some limitations such as short half-life, poor stability, low solubility and immunogenicity, so they cannot prolong their therapeutic activity. These shortcomings have been rectified by using polymers for the conjugation with proteins. The conjugates of protein-polymer improves the half-lives, stability and makes them non-immunogenic. Poly(ethylene glycol) (PEG), is widely used in the delivery of proteins because it is the current gold standard for stealth polymers in the emerging field of polymer-based delivery as compared to various biodegradable polymers. PEGylation enhances the retention of therapeutic proteins, effectively alters the pharmacokinetics and enhances the pharmaceutical value. Smart polymer have been used to cope with the pathophysiological environment of target site and have imposed less toxic effects.The contents of this article are challenges in formulation of therapeutic proteins, synthetic routes of conjugates, smart polymer-protein conjugates and also some advantages/disadvantages of polymers as a carrier system of proteins.
MeSH term(s)	Animals ; Biocompatible Materials/chemistry ; Drug Carriers/chemistry ; Drug Liberation ; Humans ; Polyethylene Glycols/chemistry ; Polymers/chemistry ; Polymers/pharmacology ; Polymers/therapeutic use ; Protein Conformation ; Protein Stability ; Proteins/chemistry ; Proteins/pharmacology ; Proteins/therapeutic use ; Solubility ; Surface Properties
Chemical Substances	Biocompatible Materials ; Drug Carriers ; Polymers ; Proteins ; Polyethylene Glycols (3WJQ0SDW1A)
Language	English
Publishing date	2017-08-19
Publishing country	United Arab Emirates
Document type	Journal Article ; Review
ZDB-ID	2045662-1
ISSN	1875-5550 ; 1389-2037
ISSN (online)	1875-5550
ISSN	1389-2037
DOI	10.2174/1389203718666170821162823
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Article ; Online: n-Butyldichlorido{4-cyclo-hexyl-1-[1-(pyridin-2-yl-κN)ethyl-idene]thio-semi-carb-azi-dato-κ²N¹,S}tin(IV).

Affan, Md Abu / Salam, Md Abdus / Asaruddin, Mohd Razip / Ng, Seik Weng / Tiekink, Edward R T

Acta crystallographica. Section E, Structure reports online

2012 Volume 68, Issue Pt 7, Page(s) m909–10

Abstract: Two independent mol-ecules comprise the asymmetric unit in the title compound, [Sn(C₄H₉)(C₁₄H₁₉N₄S)Cl₂]. In each mol-ecule, the Sn(IV) atom exists within a distorted octa-hedral geometry defined by the N,N',S-tridentate mono-deprotonated Schiff base ... ...

Abstract	Two independent mol-ecules comprise the asymmetric unit in the title compound, [Sn(C₄H₉)(C₁₄H₁₉N₄S)Cl₂]. In each mol-ecule, the Sn(IV) atom exists within a distorted octa-hedral geometry defined by the N,N',S-tridentate mono-deprotonated Schiff base ligand, two mutually trans Cl atoms, and the α-C atom of the n-butyl group; the latter is trans to the azo-N atom. The greatest distortion from the ideal geometry is found in the nominally trans angle formed by the S and pyridyl-N atoms at Sn [151.72 (7) and 152.04 (7)°, respectively]. In the crystal, mol-ecules are consolidated into a three-dimensional architecture by a combination of N-H⋯Cl, C-H⋯π and π-π inter-actions [inter-centroid distances = 3.6718 (19) and 3.675 (2) Å].
Language	English
Publishing date	2012-06-16
Publishing country	United States
Document type	Journal Article
ZDB-ID	2041947-8
ISSN	1600-5368 ; 1600-5368
ISSN (online)	1600-5368
ISSN	1600-5368
DOI	10.1107/S1600536812025937
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Article ; Online: 3-{(E)-[1-(2-Hy-droxy-phen-yl)ethyl-idene]amino}-1-(2-methyl-phen-yl)thio-urea.

Salam, Md Abdus / Affan, Md Abu / Asaruddin, Mohd Razip / Ng, Seik Weng / Tiekink, Edward R T

Acta crystallographica. Section E, Structure reports online

2011 Volume 67, Issue Pt 5, Page(s) o1164

Abstract: In the title thio-urea derivative, C(16)H(17)N(3)OS, the hy-droxy- and methyl-substituted benzene rings form dihedral angles of 9.62 (12) and 55.69 (6)°, respectively, with the central CN(3)S chromophore (r.m.s. deviation = 0.0117 Å). An intra-molecular ... ...

Abstract	In the title thio-urea derivative, C(16)H(17)N(3)OS, the hy-droxy- and methyl-substituted benzene rings form dihedral angles of 9.62 (12) and 55.69 (6)°, respectively, with the central CN(3)S chromophore (r.m.s. deviation = 0.0117 Å). An intra-molecular O-H⋯N hydrogen bond ensures the coplanarity of the central atoms. The H atoms of the NH groups are syn and the conformation about the N=C double bond [1.295 (4) Å] is E. In the crystal, helical supra-molecular chains sustained primarily by N-H⋯S hydrogen bonds are found. Additional stabilization is provided by C-H⋯π and π-π [ring centroid(hy-droxy-benzene)⋯ring centroid(methyl-benzene) = 3.8524 (18) Å] inter-actions.
Language	English
Publishing date	2011-04-16
Publishing country	United States
Document type	Journal Article
ZDB-ID	2041947-8
ISSN	1600-5368 ; 1600-5368
ISSN (online)	1600-5368
ISSN	1600-5368
DOI	10.1107/S1600536811013729
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Article ; Online: 4-(3,4-Dimethyl-5-phenyl-1,3-oxazolidin-2-yl)-2-methoxy-phenol.

Asaruddin, Mohd Razip / Wahab, Habibah A / Mohamed, Nornisah / Goh, Jia Hao / Fun, Hoong-Kun

Acta crystallographica. Section E, Structure reports online

2010 Volume 66, Issue Pt 6, Page(s) o1452–3

Abstract: In the title compound, C(18)H(21)NO(3), the oxazolidine ring adopts an envelope conformation with the N atom at the flap position. The two benzene rings make dihedral angles of 74.27 (14) and 73.26 (15)° with the mean plane through the oxazolidine ring. ... ...

Abstract	In the title compound, C(18)H(21)NO(3), the oxazolidine ring adopts an envelope conformation with the N atom at the flap position. The two benzene rings make dihedral angles of 74.27 (14) and 73.26 (15)° with the mean plane through the oxazolidine ring. In the crystal structure, O-H⋯O and C-H⋯O hydrogen bonds connect adjacent mol-ecules into chains along [010] incorporating R(2) (2)(8) loops and further stabilization is provided by weak inter-molecular C-H⋯π inter-actions.
Language	English
Publishing date	2010-05-26
Publishing country	United States
Document type	Journal Article
ZDB-ID	2041947-8
ISSN	1600-5368 ; 1600-5368
ISSN (online)	1600-5368
ISSN	1600-5368
DOI	10.1107/S1600536810018891
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Article ; Online: 2-Amino-4,6-dimethyl-pyridinium benzoate.

Asaruddin, Mohd Razip / Wahab, Habibah A / Mohamed, Nornisah / Rosli, Mohd Mustaqim / Fun, Hoong-Kun

Acta crystallographica. Section E, Structure reports online

2010 Volume 66, Issue Pt 10, Page(s) o2496

Abstract: In the title compound, C(7)H(11)N(2) (+)·C(7)H(5)O(2) (-), the 2-amino-4,6-dimethyl-pyridinium cation and the benzoate anion are linked by two N-H⋯O hydrogen bonds, forming an R(2) (2)(8) ring motif. The H atoms in both the methyl groups are rotationally ...

Abstract	In the title compound, C(7)H(11)N(2) (+)·C(7)H(5)O(2) (-), the 2-amino-4,6-dimethyl-pyridinium cation and the benzoate anion are linked by two N-H⋯O hydrogen bonds, forming an R(2) (2)(8) ring motif. The H atoms in both the methyl groups are rotationally disordered, with fixed site occupancies of 0.50. In the crystal structure, the mol-ecules are stabilized by inter-molecular N-H⋯O hydrogen bonds. A π-π inter-action, with a centroid-centroid distance of 3.661 (2) Å, is also observed.
Language	English
Publishing date	2010-09-04
Publishing country	United States
Document type	Journal Article
ZDB-ID	2041947-8
ISSN	1600-5368 ; 1600-5368
ISSN (online)	1600-5368
ISSN	1600-5368
DOI	10.1107/S1600536810034811
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Article ; Online: Pharmacophore study, molecular docking and molecular dynamic simulation of virgin coconut oil derivatives as anti-inflammatory agent against COX-2.

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Article ; Online: Pharmacophore modelling of vanillin derivatives, favipiravir, chloroquine, hydroxychloroquine, monolaurin and tetrodotoxin as M

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Article ; Online: Impact of Olive Oil Constituents on C-reactive Protein: In silico Evidence.

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Article: Pharmacophore modelling of vanillin derivatives, favipiravir, chloroquine, hydroxychloroquine, monolaurin and tetrodotoxin as MPro inhibitors of severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2)

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Article ; Online: Polymer Based Protein Therapeutics.

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Article ; Online: n-Butyldichlorido{4-cyclo-hexyl-1-[1-(pyridin-2-yl-κN)ethyl-idene]thio-semi-carb-azi-dato-κ²N¹,S}tin(IV).

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Article ; Online: 3-{(E)-[1-(2-Hy-droxy-phen-yl)ethyl-idene]amino}-1-(2-methyl-phen-yl)thio-urea.

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Article ; Online: 4-(3,4-Dimethyl-5-phenyl-1,3-oxazolidin-2-yl)-2-methoxy-phenol.

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Article ; Online: 2-Amino-4,6-dimethyl-pyridinium benzoate.

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