Experimental, DFT study, and in silico molecular docking investigations of dichlorodiphenyltrichloroethane against human estrogen receptor alpha

Tabe Ntui Ntui1, Vincent Ndem Osabor2, Peter Amba Neji1, Michael Akomaye Akpe2, John Akwagiobe Agwupuye2+, Stephen Adie Adalikwu3, Terkumbur Emmanuel Gber2, Bitrus Hyelavalada Andrew2, Uduak Ugbaja2

1. Cross River University of Technology, Faculty of Physical Sciences, Calabar, Nigeria.
2. University of Calabar-Nigeria, Department of Pure and Applied Chemistry, Calabar, Nigeria.
3. Cross River State College of Education, Akamkpa.

+Corresponding author: John Akwagiobe Agwupuye, Phone: +2348100056340, Email address: agwupuye.john@yahoo.com



Supplementary Information
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| Vol. 47 | n. 3 | 2022 |



Supplementary Information
revista.iq.unesp.br

39                                   Eclética Química Journal, vol. 47, n. 3, 2022, 53-54
ISSN: 1678-4618
DOI: 10.26850/1678-4618eqj.v47.3.2022.p53-54

14                                   Eclética Química Journal, vol. 47, n. 2, 2022, 36-73
ISSN: 1678-4618
DOI: 10.26850/1678-4618eqj.v47.3.2022.p53-54
ARTICLE INFO

Article history:
Received: November 09, 2021
Accepted: May 07, 2022
Published: July 01, 2022

Section Editor: Assis Vicente Benedetti



Keywords
1. DFT
2. molecular docking
3. DDT
4. estrogen receptor





Figure S1. The ESI-Mass spectrum of dichlorodiphenyltrichloroethane (DDT).

Table S1. ADCH, HPA, BPA and MPA result of DDT.
	Atoms
	ADCH
	HPA
	BPA
	MPA

	C
	 0.0957
	0.1321
	 0.6365
	-0.2842

	C
	 0.1777
	-0.0175
	-1.1844
	-0.2833

	H
	 0.0929
	0.0392
	 0.0717
	0.1909

	C
	-0.4344
	-0.0101
	 1.8669
	0.1801

	C
	-0.2849
	-0.0315
	 0.4992
	-0.1513

	C
	 0.1021
	-0.0369
	-0.9841
	-0.1694

	C
	-0.0902
	-0.0414
	 0.3357
	-0.1334

	H
	 0.3078
	0.0409
	-0.7734
	0.1491

	C
	-0.1675
	-0.0429
	-0.1831
	-0.1292

	H
	 0.1019
	0.0435
	 0.1667
	0.1465

	C
	 0.1569
	0.0293
	 0.2059
	-0.0629

	H
	 0.1153
	0.0531
	-0.1346
	0.1607

	H
	 0.1457
	0.0531
	 0.0220
	0.1602

	C
	-0.2301
	-0.0048
	 1.1507
	0.1756

	C
	-0.1779
	-0.0341
	 0.2824
	-0.1718

	C
	 0.5055
	0.0408
	-3.6223
	-0.1747

	C
	-0.0821
	0.0409
	-0.1093
	-0.1254

	H
	 0.1251
	0.0479
	 0.0671
	0.1417

	C
	-0.2409
	-0.0407
	 0.3509
	-0.1330

	H
	-0.1773
	0.0332
	 1.9935
	0.1603

	C
	 0.0014
	0.0278
	 0.3894
	-0.0635

	H
	 0.1409
	0.0536
	 0.0787
	0.1607

	H
	 0.1367
	0.0532
	 0.1088
	0.1611

	Cl
	-0.0631
	-0.0517
	-0.2071
	0.0373

	Cl
	-0.0569
	-0.0520
	-0.2055
	0.0475

	Cl
	-0.0343
	-0.0332
	-0.2737
	0.0418

	Cl
	-0.0664
	-0.0619
	-0.2387
	-0.0157

	Cl
	-0.0971
	-0.0616
	-0.3100
	-0.0157



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