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| Vol. 47 | n. 4 | 2022 | 

 

 

 

51                                   Eclética Química Journal, vol. 47, n. 4, 2022, 51-54 

ISSN: 1678-4618 

DOI: 10.26850/1678-4618eqj.v47.4.2022.p51-54 
 

Experimental, DFT, molecular docking and in silico ADMET 

studies of cadmium-benzenetricarboxylates 
 
Enya Inah Bassey1 , Terkumbur Emmanuel Gber2,3+ , Edison Esther Ekpenyong1 , Henry Okon Edet3 , 
Innocent Benjamin3 , Imabasi Tom Ita2,3  
 
1. University of Calabar, Inorganic Materials Research Laboratory, Calabar, Nigeria. 
2. University of Calabar, Department of Pure and Applied Chemistry, Calabar, Nigeria. 
3. University of Calabar, Computational and Bio-Simulation Research Group, Calabar, Nigeria. 
 
+Corresponding author: Terkumbur Emmanuel Gber, Phone: +2348059742439, Email address: gberterkumburemmanuel@gmail.com 
 
 

ARTICLE INFO 
 

Article history: 

Received: February 27, 2022 

Accepted: July 11, 2022 

Published: October 28, 2022 

 

Keywords: 

1. synthesis 

2. characterizations 

3. antimicrobial studies 

4. metal-organic frameworks 
 

 

Section Editors: Assis Vicente Benedetti 

 
 

 
Figure S1. Interactions, H -Bond of the Cd complex and the standard drug with the receptor protein 2D7U. 

 
  

https://revista.iq.unesp.br/index.php/ecletica
https://doi.org/10.26850/1678-4618eqj.v47.4.2022.p51-54
https://doi.org/10.26850/1678-4618eqj.v47.4.2022.p51-54
mailto:gberterkumburemmanuel@gmail.com
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Supplementary Information 

revista.iq.unesp.br 

52                                   Eclética Química Journal, vol. 47, n. 4, 2022, 51-54 

ISSN: 1678-4618 

DOI: 10.26850/1678-4618eqj.v47.4.2022.p51-54 

 
Figure S2. Interactions, H-bond of the Cd complex and the standard drug with the receptor protein 2XCS. 

 

Table S1. Selected bond length (Å). 
Atom Atom Length (Å) Atom Atom Length (Å) 

Cd1 O72 2.291(3) C4 C5 1.392(5) 

Cd1 C1 2.737(4) C4 C8 1.494(4) 

O3 C1 1.254(5) C5 C6 1.383(5) 

O4 C1 1.279(5) C6 C7 1.392(5) 

O5 C8 1.270(4) C6 C9 1.481(5) 

O6 C8 1.249(4)    

 

Table S2. Selected bond angle (°). 
Atom Atom Atom Angle/˚ Atom Atom Atom Angle/˚ 

O4 Cd1 O51 145.97(9) C7 C2 C1 120.8(3) 

O4 Cd1 O61 92.51(9) C4 C3 C2 121.0(3) 

O4 Cd1 O72 133.61(10) C3 C4 C8 121.6(3) 

O4 Cd1 C1 27.53(10) C5 C4 C3 119.1(3) 

O51 Cd1 O1 88.82(10) C5 C4 C8 119.4(3) 

O51 Cd1 O2 90.96(10) C6 C5 C4 120.3(3) 

O51 Cd1 O3 159.07(9) C5 C6 C7 120.8(3) 

O51 Cd1 O61 53.50(9) C5 C6 C9 116.3(3) 

O51 Cd1 O72 80.34(10) C7 C6 C9 122.8(3) 

O51 Cd1 C1 172.95(10) C6 C7 C2 119.5(3) 

O61 Cd1 C1 119.75(10) O5 C8 C4 118.1(3) 

O72 Cd1 O1 96.08(11) O6 C8 O5 121.4(3) 

O72 Cd1 O2 87.90(11) O6 C8 C4 120.5(3) 

O72 Cd1 O3 79.36(10) O7 C9 O8 124.6(3) 

O72 Cd1 O61 133.84(10) O7 C9 C6 120.8(3) 

O72 Cd1 C1 106.38(10) O8 C9 C6 114.6(3) 

C1 O3 Cd1 85.3(2)     

 

  

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Supplementary Information 

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53                                   Eclética Química Journal, vol. 47, n. 4, 2022, 51-54 

ISSN: 1678-4618 

DOI: 10.26850/1678-4618eqj.v47.4.2022.p51-54 

Table S3. Atomic charges, Mulliken population analysis and natural population analysis. 
Atoms MPA NPA 

Cd 0.351858 0.19165 

O –0.160251 –0.15589 

O –0.197791 –0.21943 

O –0.129836 –0.11583 

O –0.169683 –0.16842 

C 0.072627 0.15902 

C 0.070250 0.15440 

C –0.001230 –0.00425 

C –0.067339 –0.03909 

C –0.068446 –0.04121 

C –0.006045 –0.02582 

H 0.111999 0.07589 

C –0.005066 –0.02456 

H 0.107752 0.07160 

C –0.064182 –0.03421 

H 0.120903 0.08308 

C 0.000951 0.00006 

C –0.069141 –0.04293 

C –0.070311 –0.04442 

C –0.004620 –0.02298 

H 0.110747 0.07463 

C –0.005489 –0.02418 

H 0.108542 0.07281 

C –0.064749 –0.03539 

H 0.121100 0.08319 

C 0.226919 0.30560 

O –0.122283 –0.13169 

C –0.011409 –0.03383 

C –0.065212 –0.03427 

C –0.062989 –0.03127 

C –0.005832 –0.02598 

H 0.109237 0.07295 

C –0.004342 –0.02433 

H 0.117572 0.07973 

C –0.060716 –0.02794 

H 0.123710 0.08500 

O –0.109731 –0.09382 

C 0.217715 0.28909 

O –0.185995 –0.20937 

O –0.242756 –0.26935 

H 0.247392 0.25327 

C 0.217902 0.28887 

O –0.183488 –0.20670 

O –0.242876 –0.26952 

H 0.247830 0.25371 

C 0.214235 0.28488 

O –0.193920 –0.21872 

O –0.246729 –0.27379 

H 0.244788 0.25105 

C 0.213358 0.28444 

O –0.196452 –0.22145 

O –0.246422 –0.27346 

H 0.245099 0.25135 

C 0.216048 0.28681 

O –0.187513 –0.21135 

Continue… 

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https://doi.org/10.26850/1678-4618eqj.v47.4.2022.p51-54


Supplementary Information 

revista.iq.unesp.br 

54                                   Eclética Química Journal, vol. 47, n. 4, 2022, 51-54 

ISSN: 1678-4618 

DOI: 10.26850/1678-4618eqj.v47.4.2022.p51-54 

O –0.245395 –0.27236 

H 0.246389 0.25250 

C 0.217195 0.28877 

O –0.188226 –0.21202 

O –0.242992 –0.26973 

H 0.246737 0.25266 

H 0.091839 0.05796 

H 0.113569 0.07441 

O –0.329324 –0.37112 

H 0.258796 0.28798 

O –0.324794 –0.36555 

H 0.249810 0.28012 

H 0.272082 0.30149 

H 0.268622 0.29725 

 

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