QSAR ANALYSIS USING SEMI-EMPIRICAL AM1 METHOD, MOLECULAR DOCKING, AND ADMET STUDIES OF CHALCONE DERIVATIVES AS ANTIMALARIAL COMPOUNDS DOI Creative Commons
Muhammad Akbar S Kurniawan, Muhamad Jalil Baari,

Sariyanti Sariyanti

et al.

Jurnal Kimia Riset, Journal Year: 2023, Volume and Issue: 8(2), P. 186 - 199

Published: Dec. 8, 2023

Malaria is a serious caused by protozoan parasites such as Plasmodium groups and has fatal consequences for human health. The increase in the resistance of toward existing antimalarial drugs prompts exploration novel compounds. In this study, quantitative structure-activity relationship (QSAR) analysis using semi-empirical AM1 method was conducted to identify optimal model that relates physicochemical properties biological activity chalcone derivatives. addition, ADMET prediction molecular docking were also carried out. Multilinear regression calculations statistical parameters QSAR models revealed Model 4, with 11 independent variables, provided best predictions exhibited robust correlation represented inhibitory concentration (IC50). indicated favorable absorption, distribution, metabolism, excretion, toxicity properties, particularly B2D, showing promising attributes. Molecular studies targeting 5 mutated PfDHODH proteins B2D’s potential reach therapeutic targets efficiently. It low scores mutations I (-10.5 kcal/mol), II (-8.6 V kcal/mol) RMSD < 2Å, carrying out its role activity. This research successfully identifies B2D an efficient inhibitor receptors. Thus, it highly drug.

Language: Английский

Crystal structure of 1-(1,3-benzothiazol-2-yl)-3-(4-bromobenzoyl)thiourea DOI Creative Commons
Salif Sow,

Mariama Thiam,

Felix Odame

et al.

Acta Crystallographica Section E Crystallographic Communications, Journal Year: 2024, Volume and Issue: 80(6), P. 663 - 666

Published: May 31, 2024

The chemical reaction of 4-bromobenzoylchloride and 2-aminothiazole in the presence potassium thiocyanate yielded a white solid formulated as C 15 H 10 BrN 3 OS 2 , which consists 4-bromobenzamido 2-benzothiazolyl moieties connected by thiourea group. are trans conformtion (sometimes also called s -trans due to single bond) with respect N—C bond. dihedral angle between mean planes 4-bromophenyl units is 10.45 (11)°. moiety, —C—NH—C(=S) —NH— fragment forms 8.64 (12)° ring almost coplanar 1.94 molecular structure stabilized intramolecular N—H...O hydrogen bonds, resulting formation an S (6) ring. In crystal, pairs adjacent molecules interact via intermolecular bonds type C—H...N, C—H...S N—H...S, layers parallel ac plane.

Language: Английский

Citations

0
Computational Advancements and In Vitro Evaluation in Pre-clinical Anticancer Drug Discovery and Development DOI
Utid Suriya,

Boonyarut Ladda,

Bodee Nutho

et al.

Interdisciplinary cancer research, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

Language: Английский

Citations

0
Thiosemicarbazone Derivatives in Search of Potent Medicinal Agents: QSAR Approach (A Review) DOI
Mohammad I. Ahmad,

Ekhlakh Veg,

Seema Joshi

et al.

Russian Journal of General Chemistry, Journal Year: 2024, Volume and Issue: 94(9), P. 2470 - 2495

Published: Sept. 1, 2024

Language: Английский

Citations

0
In-Silico QSAR Studies of Some Pyrazolone Compounds DOI Open Access
Kishor Arora

European Journal of Advanced Chemistry Research, Journal Year: 2023, Volume and Issue: 4(4), P. 1 - 8

Published: Oct. 18, 2023

In-silico studies are fascinating the workers/scientists working in field of drugs designing. The present paper includes QSAR related to some novel substituted pyrazolone derivatives. A series seven compounds is taken for these studies. All were evaluated antimicrobial activity against six different microbes viz. bacterial and fungal microbes. Their reported activities used Quantitative Structure Activity Relationship (QSAR) correlation between computed molecular descriptor with their biological has also been studied paper.

Language: Английский

Citations

1
QSAR ANALYSIS USING SEMI-EMPIRICAL AM1 METHOD, MOLECULAR DOCKING, AND ADMET STUDIES OF CHALCONE DERIVATIVES AS ANTIMALARIAL COMPOUNDS DOI Creative Commons
Muhammad Akbar S Kurniawan, Muhamad Jalil Baari,

Sariyanti Sariyanti

et al.

Jurnal Kimia Riset, Journal Year: 2023, Volume and Issue: 8(2), P. 186 - 199

Published: Dec. 8, 2023

Malaria is a serious caused by protozoan parasites such as Plasmodium groups and has fatal consequences for human health. The increase in the resistance of toward existing antimalarial drugs prompts exploration novel compounds. In this study, quantitative structure-activity relationship (QSAR) analysis using semi-empirical AM1 method was conducted to identify optimal model that relates physicochemical properties biological activity chalcone derivatives. addition, ADMET prediction molecular docking were also carried out. Multilinear regression calculations statistical parameters QSAR models revealed Model 4, with 11 independent variables, provided best predictions exhibited robust correlation represented inhibitory concentration (IC50). indicated favorable absorption, distribution, metabolism, excretion, toxicity properties, particularly B2D, showing promising attributes. Molecular studies targeting 5 mutated PfDHODH proteins B2D’s potential reach therapeutic targets efficiently. It low scores mutations I (-10.5 kcal/mol), II (-8.6 V kcal/mol) RMSD < 2Å, carrying out its role activity. This research successfully identifies B2D an efficient inhibitor receptors. Thus, it highly drug.

Language: Английский

Citations

1