top of page

SPECIAL ISSUE (2022) 1
International Conference On Industry - Academia Initiatives In Biotechnology and Chemistry 2021

 

Guest Editor: Dr. Nor Adila Mhd Omar, Universiti Malaysia Pahang, Malaysia

TABLE OF CONTENTS

Page 1- 7

​

Alyaa Nurathirah Abd Halim, Siti Salwa Abd Gani, Uswatun Hasanah Zaidan, Mohd Izuan Effendi Halmi and
Norliza Abdul Wahab

​

PROSPECTIVES OF COCOA LIQUOR FACIAL MASK AS A SKIN CARE AND COSMETIC PRODUCT

​

Abstract 

​

Cocoa liquor is a natural source of antioxidants with potential health benefits. The present study was conducted to determine the stability, level of toxicity and efficacy of cocoa liquor facial mask (CLFM) in protecting the skin by warding off free radicals. A centrifugal study on CLFM was conducted with minimal separation compared with pure cocoa liquor. Microbiological tests on colony-forming units showed the formation of yeast and molds were <1 and <10 cfu/g., respectively. Heavy metals levels in CLFM including arsenic (As), lead (Pb), cadmium (Cd) and mercury (Hg) were recorded at <0.05, 6.0, 0.2, and <0.01 mg/kg., respectively, below established permissible levels. Efficacy tests on CLFM on the skin significantly decreased skin roughness (SEr), skin scaliness (SEsc) and skin wrinkles (Sew) and increased skin smoothness (SEsm). Skin thickness was observed to increase following the slowing down of degradation of collagen and elastin in the skin. The study provides scientific validation on the phytochemical contents of cocoa liquor, demonstrating the presence of bioactive compounds with nutritional and therapeutic values that may have a positive impact on skin health and recommending its potential use in value-added products such as skincare and cosmetics. The present study confirms not only that CFLM does what it is intended to do but, above all, that it is safe to use for consumers.

​

Full text

​

Page 8-15

​

Sakina Shahabudin, Mohd Faizulnazrie Masri, Mohd Nizam Lani and Nina Suhaity Azmi

​

PRELIMINARY ASSESSMENT OF ANTIFUNGAL ACTIVITY OF LACTIC ACID BACTERIA FROM SELECTED MALAYSIAN TRADITIONAL FERMENTED FOOD

​

Abstract 

​

Candida albicans, naturally a part of a healthy gut and oral microflora, is an opportunistic pathogen that commonly infects humans. However, current antifungal agents are made of synthetic drugs that cause varied adverse effects in patients. This drives efforts to look for natural and safer alternatives to antifungal agents. Fermented food has been studied for its ability to produce lactic acid bacteria with antimicrobial properties. This study examined the antifungal activity of lactic acid bacteria isolated from four traditional Malaysian fermented foods. Pickled chilies, pickled garlic, pickled maman, and tapai were prepared by using homemade recipes and fermented at 4°C. Lactic acid bacteria were isolated from the fermented food during a two-week fermentation on three selective growth agars. During fermentation, bacterial cells were counted at intervals. Growth trends for pickled garlic and pickled chilies presented an exponential phase between days 0 – 4, followed by stationary and death phases between days 8 – 14. Meanwhile, pickled maman and tapai showed continuous growth throughout the 14 days. Antifungal potential of the lactic acid bacteria was assessed via dual agar diffusion assay by spotting pickled water of each fermented food on De Man, Rogosa, Sharpe agar placed above a layer of Sabouraud Dextrose agar with pre-inoculated C. albicans, followed by measurement of the zone of inhibition. Pickled maman produced 1.2 ± 0.05 mm inhibition. In conclusion, pickled maman and tapai produced lactic acid bacteria throughout the two-week fermentation. Based on the dual agar diffusion, pickled maman showed an antifungal potential against C. albicans.

​

Full text

​

Page 16-24

​

Jeeraporn Chitphan, Rachaporn Manmanasaree, Pornchai Junta, Tanawat Ariya, Srisulak Dheeranupattana and Lalida Shank

​

EFFECTS OF SUCROSE AND METHYL JASMONATE ON ALLIXIN PRODUCTION IN CALLUS OF GARLIC (Allium sativum L.)

​

Abstract 

​

Allixin is a nonsulfur-containing compound with red-brown color found to accumulate on the surface of garlic (Allium sativum L.) bulbs that have been stored long term, approximately 9 months to 2 years. This phytoalexin showed several unique biological properties such as antioxidative, antimicrobial, radical scavenging, and neurotrophic effects with the ability to inhibit the binding of aflatoxin B2 to DNA. Allixin is absent in fresh garlic and may possibly be produced via plant tissue culture technique. Effects of sucrose and methyl jasmonate (MeJA) on allixin production in callus of garlic were therefore investigated in this study. Germ-free garlic explants were prepared and cultured on Murashige and Skoog (MS) medium, which contained 3% (w/v) of sucrose in the presence of 5.0 mg/L of kinetin and 1.5 mg/L of 2,4-dichloropheoxyacetic acid (2,4-D) for 4 weeks. Garlic callus was subsequently subcultured onto the MS medium containing 0.5 mg/L of 2,4-D supplemented with different sucrose concentrations, varying from 3 to 6% (w/v) and in other sets by varying sucrose concentrations from 3 to 6% (w/v) in combination with either 25 or 50 μM of MeJA. After incubation for another 4 weeks, fresh calli were subjected to extraction with methanol and analysed by High-Performance Liquid Chromatography (HPLC) to observe allixin production in comparison with commercial standard. Sucrose at 4% (w/v) in MS medium provided the highest allixin content at 0.248 ± 0.01 mg/g among the concentrations tested. The combination of 25 or 50 μM MeJA with 4% (w/v) of sucrose further enhanced allixin content to 0.343 ± 0.02 mg/g and 0.949 ± 0.03 mg/g, while allixin was not detected in the control group of callus. Hence, induced garlic callus is a newfound source of allixin with a much more feasible production time. Moreover, low heat drying did not affect allixin content and offered convenience for storing garlic callus for future extraction.

​

Full text

​

Page 25-36

Rachaporn Manmanasaree, Jeeraporn Chitphan, Chanidapha Thiraphatchotiphum, Tanawat Ariya, Srisulak Dheeranupattana and Lalida Shank

​

DERIVATIZATION AND QUANTITATIVE ANALYSIS OF S-ALLYL-CYSTEINE IN CALLUS OF GARLIC (Allium sativum L.) VIA HIGH

​

Abstract 

​

S-allyl-cysteine is a non-volatile organosulfur compound commonly present in garlic (Allium sativum L.) with promising medicinal properties such as cholesterol-lowering, hepatoprotective and neuroprotective effects as well as antidiabetic, anticancer, antioxidant and anti-inflammatory activities. In an attempt to monitor the production of this compound in garlic callus, a protocol was developed for its quantitative analysis. Standard S-allyl-cysteine was derivatized with dansyl chloride to increase the sensitivity and stability of its amino group prior to detection via High-Performance Liquid Chromatography (HPLC). Molar ratios of S-allyl-cysteine standard to dansyl chloride used at 1:1, 1:5, 1:10, 1:20, 1:30 and 1:40 resulted in 0.1796 ± 0.0014 μg, 0.3173 ± 0.0005 μg, 0.5872 ± 0.0011 μg, 0.8110 ± 0.0005 μg, 0.8172 ± 0.0004 μg and 0.8190 ± 0.0003 μg of derivatized S-allyl-cysteine, respectively. Based on the previous report, the fresh garlic contained S-allyl-cysteine at approximately 20 μg/g, thus molar ratios of 1:20, 1:40, 1:60, 1:80, and 1:100 of S-allyl-cysteine were subsequently employed to optimize the derivatization step. The S-allyl-cysteine contents in the fresh garlic determined with derivatization were at 0.1286 ± 0.0002 μg/g, 0.1289 ± 0.0004 μg/g, 0.1299 ± 0.0003 μg/g, 0.1299 ± 0.0002 μg/g and 0.1299 ± 0.0005 μg/g, respectively. The S-allyl cysteine production was also investigated in garlic callus cultured on Murashige and Skoog solid medium with 2,4-dichloropheoxyacetic acid (2,4-D) at a concentration of 0.05 mg/L for 8 weeks. The S-allyl-cysteine was extracted from the callus with methanol and derivatized with dansyl chloride following those molar ratios performed on the fresh garlic revealing 0.2331 ± 0.0008 μg/g, 0.2238 ± 0.0005 μg/g, 0.1990 ± 0.0004 μg/g, 0.1941 ± 0.0005 μg/g and 0.1823 ± 0.0002 μg/g, respectively. In the case of biological samples like those from fresh garlic and garlic callus, the molar ratio of 1:20 of S-allyl-cysteine to dansyl chloride is proposed for feasible detection and quantitative analysis of S-allyl-cysteine. Moreover, with the conditions preliminarily used in this study, garlic callus was shown to have S-allyl-cysteine content of nearly double that found in the fresh garlic counterpart, suggesting that tissue culture is an alternative approach for S-allyl-cysteine biosynthesis.

​

Full text

​

Page 37-46

​

Miah Roney, Kelvin Wong Khai Voon, AKM Moyeenul Huq, Kamal Rullah, Saiful Nizam Tajuddin, Hazrulrizawati Abd Hamid, Mohd Fadhlizil Fasihi Mohd Aluwi

​

PHARMACOPHORE-BASED MOLECULAR DOCKING AND IN-SILICO STUDY OF NOVEL USNIC ACID DERIVATIVES AS AVIAN INFLUENZA A (H7N9) INHIBITOR

​

Abstract 

​

The Avian Influenza virus is not only dangerous to birds, but it is also dangerous to people and other animals. It is a serious danger to poultry worldwide with the capacity to spread to other species, including people; consequently, more efficient medicines are required to treat this virus. This study examined the binding effectiveness of twenty-one (21) Usnic acid derivatives out of 340 generated via pharmacophore filtering with AIV A (H7N9) utilising an in-silico technique. The docking simulation to AIV A obtained five compounds with a high affinity to the target protein. The ADMET and druggability prediction produced two lead molecules that were then submitted to Cytochrome (CYP) P450 enzyme screening to generate the best molecule, labelled as compound 5. According to the findings, compound 5 might be employed as a lead inhibitor in developing an anti-AIV medication.

​

Full text

​

Supplementary Data

​

Page 47-57

​

Waraphon Wichit, Monthar Wongmaneeroj, Wasinee Pongprayoon and Siriporn Sripinyowanich

​

ELICITOR-INDUCED PHYTOCHEMICAL PROPERTIES AND TRANSCRIPTIONAL CHANGES OF GENES ASSOCIATED WITH 20-HYDROXYECDYSONE BIOSYNTHESIS IN Asparagus officinalis

​

Abstract 

​

Asparagus officinalis L. is predominantly known as a vegetable and medicinal herb, capable of producing a wide range of bioactive compounds known for their potent antioxidant and pharmaceutical properties. Here, we described the potential elicitors to enhance the phytochemical and phenolic compounds as antioxidant properties produced in A. officinalis. This was achieved by combining in vitro shoot cultures of A. officinalis with different concentrations of oxalic acid, salicylic acid (1, 2.5, and 5 mM), chitosan (1.4, 2.8, and 5.6 mM), and calcium chloride (27, 90, and 180 mM) foliar spraying. Total phenolic content and antioxidant capacity were significantly incremented by oxalic acid (2.5 and 5 mM) and chitosan (1.4 and 5.6 mM). Phytochemical screening showed the presence of saponin, terpenoid, and cardiac glycoside in all treatments. Compared with the control plants, A. officinalis strongly modified phytochemicals profiles after elicitation with 5 mM of oxalic acid. This study estimated the transcript changes of genes involved in 20-hydroxyecdysone (20E) biosynthesis which is the main bioactive compound that possesses several medicinal benefits in A. officinalis after being treated with 5 mM of oxalic acid. Oxalic acid increased the expression of the genes encoding key critical vital catalytic enzymes in an early precursor in the 20E biosynthetic pathway. Especially, squalene monooxygenase (SQE), cycloartenol synthase (CAS), Δ(24)-sterol reductase (DHCR24), sterol isomerase (EBP), Δ7-sterol-C5(6)-desaturase (ERG3), and 7-dehydrocholesterol reductase (DHCR7) exhibited the expression at 3.7, 5.7, 2.3, 2.1, 3, and was 5.5-fold higher than that of the control. These results suggested that elicitor-mediated metabolite farming using oxalic acid could be a valuable method for 20-hydroxyecdysone production in A. officinalis.

​

Full text

​

Page 58-63

​

Mengge Shang, Yiing Jye Yap, Khuen Yen Ng, Soi Moi Chye, Anna Pick Kiong Ling and Rhun Yian Koh

​

ANTI-APOPTOTIC ACTIONS OF SAFINAMIDE IN 6-HYDROXYDOPAMINE-INDUCED CELL MODEL OF PARKINSON’S DISEASE

​

Abstract 

​

Parkinson’s disease (PD) is a progressive neurodegenerative disorder. Safinamide has been identified as a new therapeutic approach in the treatment of PD. In the present study, the effect of safinamide was studied on 6-hydroxydopamine (6-OHDA)-induced SHSY5Y cell model of PD. The 6-OHDA-challenged SH-SY5Y neuronal cells were treated with safinamide. Cell viability, reactive oxygen species (ROS) levels, and apoptosis were determined using dimethylthiazol-diphenyltetrazolium bromide (MTT) assay, dichloro-dihydro-fluorescein diacetate (DCFH-DA) assay and cell cycle analysis, respectively. Treatment with safinamide slightly increased the cell viability, lowered the ROS levels and reduced apoptosis. However, all the results obtained were not statistically significant. In conclusion, safinamide possesses slight neuroprotective properties, achieved through anti-oxidative stress and anti-apoptotic properties.

​

Full text

​

Page 64-77

Siti Maryam Ahmad Rumaizi, Shariza Jamek, Norazsida Ramli, Nik Raihan Nik Him, Mohd Shafiq Mohd Sueb and Zatul Iffah Mohd Arshad

​

DIVERSITY IN THE TRADITIONAL FERMENTED FOODS OF MALAYSIA AND THEIR POTENTIAL AS PROBIOTIC SOURCE

​

Abstract 

​

Fermentation is one of the oldest methods of food preservation. Over the centuries, it has evolved, improved, and diversified. The microbial population, an important component of fermented foods, aids in the preservation of nutrients and extends the shelf life of food. These microbes have attracted further interest due to their genetic similarity to probiotic strains. Probiotics are live microorganisms that, when consumed in sufficient numbers, promote the host's health. Although lactic acid bacteria (LAB) from various genera, such as Lactobacillus, Streptococcus, and Leuconostoc, are the most prevalent in fermented foods, other bacteria, yeast, and fungi also contribute to food fermentations. Local diets have traditionally featured a range of indigenous fermented foods containing probiotic microorganisms. Besides, there is growing interest in commercialising Malaysian-traditional fermented foods as natural prebiotic foods rich in health-promoting bacteria. Probiotic products, such as fermented foods, are becoming more popular due to their health benefits and consumer accessibility. This article aims to provide an overview of recent studies on the potential source of probiotics from Malaysian traditional fermented foods to understand their importance in healthy diets better.

​

Full text

​

Page 78-86

​

Nur Hafizah Azizan, Mohd Faez Sharif, Asmadamia Abdul Aziz, Azuan Syafiq Zulbahri

​

SCREENING OF CATECHOL DIOXYGENASE GENE AMONG BACTERIAL COMMUNITIES ISOLATED FROM ANTHROPOGENIC CONTAMINATED AREA IN PAHANG, MALAYSIA

​

Abstract 

​

The development of industrial, recreational, and urban areas in Pahang has introduced hydrocarbon pollution into the environment. The hydrocarbons impart a significant effect on the environment and human health, in both short- and long-term effects. Long-term exposure to these environmental pollutants may enhance the degradative abilities of the indigenous bacterial communities through the exhibition of catechol dioxygenase; an enzyme that can degrade hydrocarbons. In this study, bacteria communities that are tolerant towards hydrocarbons were successfully isolated and identified from two contaminated rivers and one pristine area. The presence of the catechol dioxygenase gene from the isolated bacterial samples was then screened using Polymerase Chain Reaction (PCR) amplification. A total of 33 hydrocarbon-tolerant bacteria were isolated from both contaminated and pristine areas. Five genera isolated from the contaminated areas; the Bacillus, Lysinibacillus, Aeromonas, Shewanella, and Pseudomonas strains were detected to harbour the catechol dioxygenase gene. Meanwhile, no catechol dioxygenase gene was detected in bacterial samples isolated from pristine areas. Results obtained from the screening of the catechol dioxygenase gene can provide preliminary insight regarding the presence of catabolic enzymes particularly in different anthropogenic areas, which could provide a better understanding regarding the potential of catechol dioxygenase in eliminating toxic pollutants from the environment.

​

Full text

​

Page 87-96

​

Lailan Ni`mah, Mahfud and Sri Rachmania Juliastuti

​

REUSE OF AGRICULTURAL WASTE TO ADSORB IRON CONTENT IN ACID MINE WATER

​

Abstract 

​

The adsorption process is the most desirable process in the treatment of waste containing heavy metals of acid mine drainage because it is economical, efficient, effective, and inexpensive. The adsorbent that is generally used is an activated carbon made from materials containing carbon, such as agricultural waste, namely lemongrass waste (Cymbopogon S.P), langsat fruit peel (Lansium domesticum cortex) and coconut shell (Cocos nucifera L.). The activated carbon using H3PO4 displayed more pore formation, larger, and cleaner than activated carbon with NH4OH. The best activated carbon in absorbing Fe3+ metal in acid mine water was at a mass of 4 grams with a percent removal. The equation used in the adsorption process was the Langmuir and Freundlich isotherm adsorption equation. The Langmuir isotherm equation obtained from maximum adsorption capacity of activated carbon langsat fruit peel was 38.89 mg/g with KL=76.69 mol/L and R2=0.9750 followed by 16.51 mg/g; KL=43.31 mol/L and R2=0.9069 for activated carbon lemongrass waste and 53.11 mg/g with KL=73.20 mol/L and R2=-0.9494 for activated carbon from coconut shell. Meanwhile, the Freundlich equation, KF value was 83.23 mol/L; R2=0.9512 on langsat peel activated carbon; KF=16.49 mol/L; R2=0.9042 on activated carbon of lemongrass waste, and KF=20.09 mol/L; R2=0.9162 on coconut shell activated carbon. Based on the data, the adsorption isotherm curve was more closely follows the Langmuir isotherm model with a linear regression coefficient that was relatively closer to 1 for the three types of adsorbents. This also indicates that the adsorption only takes place in one layer (monolayer).

​

Full text

​

Page 97-105

Fatin Hamizah Zainuddin, Nurul Afiqah Mohd Khalid, Siti Hatijah Mortan and Noraziah Abu Yazid

​

PRODUCTION OF CELLULASE AND PROTEASE FROM EMPTY FRUIT BUNCH AND PALM OIL MILL SLUDGE VIA SOLID-STATE FERMENTATION

​

Abstract 

​

Lignocellulosic biomass from the palm oil industry is one of the most abundant bio-renewable sources in Malaysia. However, the oil palm biomass especially empty fruit bunch (EFB) and palm oil mill sludge (POMS) are not being handled properly which will trigger environmental pollution. Therefore, solid-state fermentation (SSF) can be a good medium to valorize biomass into valuable products. Since SSF product was trapped in a solid-state, therefore it is crucial to know the appropriate extraction ratio to harvest a particular product. Thus, this research aimed to study the effect of the extraction ratio on the production of cellulase and protease enzymes via SSF using lignocellulosic biomass. The substrate was prepared by mixing EFB and POMS according to 1:2 (w/w) weight ratio. The samples were harvested every 3 days interval of the fermentation process until the substrate profile was constant. In the first stage of the study, the physical content of fermented mixtures for each interval was characterized according to pH, conductivity, temperature, moisture content, volatile solid and bulk density. The crude enzymes were then prepared by extracting the fermented mixtures with buffers for 45 min using 1:2, 1:3, 1:5, 1:7 and 1:10 (w/v) ratios. Upon observation, the optimal conditions for cellulase and protease productions were found in alkaline conditions (pH 8–9) with 74–76% of moisture content at the temperature of 31 ℃–39 ℃. In the present study, the extraction ratio of 1:2 (w/v) was found to be the highest yield of cellulase (5187.35 ± 131.46 FPU/g DW), while the ratio 1:7 (w/v) of extraction was found to be the highest amount of protease (102.4 ± 10.66 U/g). Both enzymes produced the highest yield on the 9th day of SSF. Therefore, the EFB and POMS have the potential as low-cost sources for cellulase and protease production.

​

Full text

​

Page 106-116

Panida Boontawee, Kulisara Kittivibul, Punyaporn Pongsuwan, Suriya Tateing, Nuttee Suree

 

COMPUTATIONAL DRUG DISCOVERY TARGETING SARS-CoV-2 MAIN PROTEASE TOWARDS A TREATMENT FOR COVID-19

​

Abstract 

​

The serious pandemic of coronavirus disease 2019 (COVID-19), which started in Wuhan City, China, in late December 2019, has undoubtedly been a global health emergency that severely affects the world population. The disease is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). One of the crucial proteins of SARS-CoV-2 is the main protease (Mpro), a cysteine protease that plays an important role in viral replication. Therefore, Mpro has become an attractive drug target for chemotherapeutic intervention. In this study, an in silico screening of natural compounds from the ZINC database was performed in order to identify inhibitors targeting the active site of SARS-CoV-2 Mpro. Using combined computational methods including docking-based virtual screening, drug-likeness evaluation, molecular dynamics (MD) simulations, and MMPBSA calculations, the screening platform could identify three promising compounds. These include ZINC253412009, ZINC65297929, and ZINC65298044 which exhibited satisfactorily low free binding energy levels of - 28.56 ± 15.71, -28.55 ± 11.78, and -28.20 ± 12.66 kcal/mol, respectively. These compounds show significant interactions with key residues lining the Mpro active site, warranting their high potential to be developed further. Future in vitro confirmation anviral challenge experiments is also needed to obtain a more detailed pharmacological profile of the candidate compounds.

​

Full text

​

Page 117-129

Reda El-Mernissi, Khalil El Khatabi, Ayoub Khaldan, Soukaina Bouamrane, Larbi El Mchichi, Mohammed Aziz Ajana, Tahar Lakhlifi, Mohammed Bouachrine

 

IN SILICO STUDIES OF NOVEL STYRYLQUINOLINE DERIVATIVES AS TUBULIN POLYMERIZATION INHIBITORS AGAINST HUMAN OVARIAN CARCINOMA

​

Abstract 

​

Tubulin is a protein that controls several key cellular functions. It plays a central role in the progression and development of cancer. A series of forty-six 5,6,7-trimethoxy-Naryl-2-styrylquinolin-4-amines derivatives have recently been identified as promising tubulin inhibitors with potent cytotoxicity activity against human ovarian carcinomas. To evaluate their pharmacological essentiality in terms of tubulin inhibitory action, the described compounds were submitted to a 3D-QSAR approach using CoMFA and CoMSIA models. With (R2 = 0.93, Q2 = 0.74, r2ext = 0.92) and (R2 = 0.96, Q2 = 0.85, r2ext = 0. 98), respectively, the CoMFA and CoMSIA models demonstrated high reliability. By examining the contour maps, the H-Bond donor interactions were discovered to be important for increasing inhibitory efficacy. Based on these, four new tubulin inhibitors (Compounds Z1, Z2, Z3, and Z4) were designed based on the confirmed 3D-QSAR models. Moreover, molecular docking was used to compare the stability of complexes (ligand-receptor), the types of binding, and the total score. The ADMET was utilized to evaluate the pharmacokinetic characteristics of the designated drugs. Among four newly designed compounds, compounds Z3 and Z4 were the best-designed drug treatments for human ovarian carcinoma.

​

Full text

​

Page 130-140

Soukaina Bouamrane, Ayoub Khaldan, Marwa Alaqarbeh, Reda El-mernissi, Hamid Maghat, Mohammed Aziz Ajana, Abdelouahid Sbai, Mohammed Bouachrine and Tahar Lakhlifi

 

COMBINED 3D-QSAR, MOLECULAR DOCKING AND ADMET PROPERTIES TO IDENTIFY EFFECTIVE TRIAZOLE COMPOUNDS AGAINST Candida albicans

​

Abstract 

​

Due to a lack of effective antifungal medicines, treating Candida albicans infection remains challenging for clinicians. Consequently, searching for new drugs, active constituents of natural or traditional medicines, and methods to beat antifungal resistance is urgently needed. In this study, a series of 21 triazole molecules that were previously synthesized and evaluated for C. albicans inhibitory activity was addressed by using the three-dimensional quantitative structure-activity relationship (3D-QSAR) study. The best-established CoMFA model afforded a Q2 value of 0.601 and R2 value of 0.985. The generated model was validated and checked for its capacity, which the R2 test obtained was 0.967, indicating the best-predicted ability of CoMFA model. The CoMFA contour maps reveal the sites affecting C. albicans activity. These findings led us to design five new triazole compounds with good predicted activities. The docking findings were consistent with CoMFA contour maps, which provided the information for interactive mode exploration. The newly suggested triazole molecules, along with potential and largely used antifungal molecule, namely Fluconazole was subjected to in silico ADMET studies. These outcomes suggest that the new proposed triazole molecules will be of great value in treating C. albicans infections.

​

Full text

​

bottom of page